N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-indole-7-carboxamide

• ChemBase编号: 600424
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C(=O)(c1c2[nH]ccc2ccc1)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc2c1[nH]cc2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25-15-12-20(13-16-25)26(17-11-18-6-3-2-4-7-18)23(27)21-9-5-8-19-10-14-24-22(19)21/h2-10,14,20,24H,11-13,15-17H2,1H3
• InChIKey: OHWDABPUTVHMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-indole-7-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.857029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5903144
• LogD (pH = 7.4): 2.3514984
• Log P: 3.4099407
• 摩尔折射率: 110.835 cm^3
• 极化性: 43.56084 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: 3.15
• LOG S: -4.53
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5