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编号: 315767
• 分子式: C31H32N4O4S
• 平均质量: 556.67518
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.81
• 极化表面积: 88.02 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1457005
• LogD (pH = 7.4): 4.682744
• Log P: 4.6970267
• 摩尔折射率: 154.4679 cm^3
• 极化性: 59.52385 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6