N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 394492
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(CC2)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N4O3/c34-29(20-5-10-27-28(17-20)36-19-35-27)32-23-6-8-24(9-7-23)33-15-12-22(13-16-33)30-14-11-21-18-31-26-4-2-1-3-25(21)26/h1-10,17-18,22,30-31H,11-16,19H2,(H,32,34)
• InChIKey: QLTVNMTZTUCXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.64618
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3159599
• LogD (pH = 7.4): 1.796098
• Log P: 4.5520625
• 摩尔折射率: 142.3975 cm^3
• 极化性: 54.961308 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.04
• LOG S: -6.1
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 7