1-cyclobutanecarbonyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 342843
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O2/c1-15-18(19-7-2-3-8-20(19)24-15)9-12-23-21(26)16-10-13-25(14-11-16)22(27)17-5-4-6-17/h2-3,7-8,16-17,24H,4-6,9-14H2,1H3,(H,23,26)
• InChIKey: CSKGWHBCVRPUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.838147
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.44273
• LogD (pH = 7.4): 2.4427304
• Log P: 2.4427304
• 摩尔折射率: 106.9641 cm^3
• 极化性: 42.197334 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5