N-[1-(1H-indol-2-yl)ethyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 584618
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)C1CCN(CC1)CCOC)C)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15(19-14-17-6-4-5-7-18(17)21-19)22(2)20(24)16-8-10-23(11-9-16)12-13-25-3/h4-7,14-16,21H,8-13H2,1-3H3
• InChIKey: UKINIFFWEJFEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-1-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0058218
• LogD (pH = 7.4): 0.7007849
• Log P: 2.0165253
• 摩尔折射率: 101.0245 cm^3
• 极化性: 40.34414 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6