2-[2-methyl-3-({[1-(3-phenylpropyl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 323556
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(c(c(c2c1cccc2)CNC1CN(CCCc2ccccc2)CCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O/c1-20-24(23-13-5-6-14-25(23)30(20)19-26(27)31)17-28-22-12-8-16-29(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,22,28H,7-8,11-12,15-19H2,1H3,(H2,27,31)
• InChIKey: GPMSHUJIWCEFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[1-(3-phenylpropyl)piperidin-3-yl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[1-(3-phenylpropyl)piperidin-3-yl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[1-(3-phenylpropyl)-3-piperidinyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.23493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.013380101
• LogD (pH = 7.4): 1.2745398
• Log P: 3.6665468
• 摩尔折射率: 127.5446 cm^3
• 极化性: 50.675186 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -3.41
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 9