2-(dimethylamino)-N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylacetamide

• ChemBase编号: 552803
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H34N4O2/c1-29(2)19-26(32)30(3)25(17-20-7-5-4-6-8-20)21-12-15-31(16-13-21)27(33)23-9-10-24-22(18-23)11-14-28-24/h4-11,14,18,21,25,28H,12-13,15-17,19H2,1-3H3
• InChIKey: JBMXMUWUFNYXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylacetamide
• 别名: N~1~-{1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.916997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0583336
• LogD (pH = 7.4): 2.6952477
• Log P: 3.0487013
• 摩尔折射率: 133.0234 cm^3
• 极化性: 52.091038 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6