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

• ChemBase编号: 716864
• 分子式: C34H35N3O5
• 平均质量: 565.6588
• 单一同位素质量: 565.25767124
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCC(CC1)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H35N3O5/c1-40-29-8-6-23(7-9-29)34(39)37(19-22-5-10-31-32(15-22)42-21-41-31)20-27-17-26-16-24-3-2-4-25(24)18-30(26)35-33(27)36-13-11-28(38)12-14-36/h5-10,15-18,28,38H,2-4,11-14,19-21H2,1H3
• InChIKey: DZWKYYQGWOJXQL-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}-4-methoxybenzamide
• 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}-4-methoxybenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.82032
• LogD (pH = 7.4): 5.3573647
• Log P: 5.371648
• 摩尔折射率: 161.654 cm^3
• 极化性: 62.48702 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.6
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6