N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 579649
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c27-23(17-7-8-21-22(10-17)29-15-28-21)25-11-16-4-3-9-26(13-16)14-18-12-24-20-6-2-1-5-19(18)20/h1-2,5-8,10,12,16,24H,3-4,9,11,13-15H2,(H,25,27)
• InChIKey: KQLUWGANSKRPCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29552913
• LogD (pH = 7.4): 1.1454612
• Log P: 3.0229943
• 摩尔折射率: 111.6694 cm^3
• 极化性: 44.109383 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.16
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5