N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 830277
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1ccc(CN2CCCCC2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C24H29N3O/c1-18(23-16-21-8-4-5-9-22(21)25-23)26(2)24(28)20-12-10-19(11-13-20)17-27-14-6-3-7-15-27/h4-5,8-13,16,18,25H,3,6-7,14-15,17H2,1-2H3
• InChIKey: ADBXLJBPJOTGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.578173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0511918
• LogD (pH = 7.4): 2.6699946
• Log P: 4.222812
• 摩尔折射率: 115.6099 cm^3
• 极化性: 45.39344 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5