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

• ChemBase ID: 315767
• Molecular Formular: C31H32N4O4S
• Molecular Mass: 556.67518
• Monoisotopic Mass: 556.21442652
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCC(CC1)O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1csc(n1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H32N4O4S/c1-19-32-27(17-40-19)31(37)35(15-20-5-6-28-29(11-20)39-18-38-28)16-24-13-23-12-21-3-2-4-22(21)14-26(23)33-30(24)34-9-7-25(36)8-10-34/h5-6,11-14,17,25,36H,2-4,7-10,15-16,18H2,1H3
• InChIKey: IOKXWHVVZQXFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -6.81
• Polar Surface Area: 88.02 Å^2

JChem

• Lipinski's Rule of Five: false
• Acid pKa: 15.177715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.1457005
• LogD (pH = 7.4): 4.682744
• Log P: 4.6970267
• Molar Refractivity: 154.4679 cm^3
• Polarizability: 59.52385 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 6