N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 447802
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCCn2ccc3c2cccc3)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H29N3O2/c29-24-13-12-22(19-28(24)16-6-9-20-7-2-1-3-8-20)25(30)26-15-18-27-17-14-21-10-4-5-11-23(21)27/h1-5,7-8,10-11,14,17,22H,6,9,12-13,15-16,18-19H2,(H,26,30)
• InChIKey: XKGYKVKKWOIEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.821159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4658825
• LogD (pH = 7.4): 3.4658828
• Log P: 3.4658828
• 摩尔折射率: 118.6012 cm^3
• 极化性: 47.099216 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.46
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 8