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

• ChemBase ID: 423791
• Molecular Formular: C33H32FN3O4
• Molecular Mass: 553.6232832
• Monoisotopic Mass: 553.23768474
• SMILES: c1(c(CN(C(=O)c2cc(F)ccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H32FN3O4/c34-27-6-2-5-24(16-27)33(39)37(18-21-7-8-30-31(13-21)41-20-40-30)19-26-15-25-14-22-3-1-4-23(22)17-29(25)35-32(26)36-11-9-28(38)10-12-36/h2,5-8,13-17,28,38H,1,3-4,9-12,18-20H2
• InChIKey: NIXSCZPXTKMWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.1206937
• LogD (pH = 7.4): 5.6577377
• Log P: 5.672021
• Molar Refractivity: 155.4072 cm^3
• Polarizability: 59.620686 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.84
• LOG S: -6.54
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6