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

• ChemBase编号: 611734
• 分子式: C34H35N3O4
• 平均质量: 549.6594
• 单一同位素质量: 549.26275662
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1ccc(cc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H35N3O4/c1-22-5-8-24(9-6-22)34(39)37(19-23-7-10-31-32(15-23)41-21-40-31)20-28-17-27-16-25-3-2-4-26(25)18-30(27)35-33(28)36-13-11-29(38)12-14-36/h5-10,15-18,29,38H,2-4,11-14,19-21H2,1H3
• InChIKey: XEVPFOCSRMBOJU-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-methylbenzamide
• 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-methylbenzamide
• 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-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.491413
• LogD (pH = 7.4): 6.028457
• Log P: 6.0427403
• 摩尔折射率: 160.232 cm^3
• 极化性: 61.741447 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.12
• LOG S: -8.0
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6