(2E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}prop-2-enamide

• ChemBase ID: 464371
• Molecular Formular: C35H34FN3O4
• Molecular Mass: 579.6605632
• Monoisotopic Mass: 579.2533348
• SMILES: c1(c(CN(C(=O)/C=C/c2cc(F)ccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H34FN3O4/c36-29-6-1-3-23(15-29)8-10-34(41)39(20-24-7-9-32-33(16-24)43-22-42-32)21-28-18-27-17-25-4-2-5-26(25)19-31(27)37-35(28)38-13-11-30(40)12-14-38/h1,3,6-10,15-19,30,40H,2,4-5,11-14,20-22H2/b10-8+
• InChIKey: RSXORADKUWGBLU-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}prop-2-enamide
• Synonyms: (2E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.6259494
• LogD (pH = 7.4): 6.1629953
• Log P: 6.1772785
• Molar Refractivity: 165.1529 cm^3
• Polarizability: 63.351368 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.86
• LOG S: -8.1
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7