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

• ChemBase编号: 776944
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)C1CCN(C(=O)C2CCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C)C1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-15(20-14-18-6-3-4-9-19(18)23-20)24(2)21(26)17-10-12-25(13-11-17)22(27)16-7-5-8-16/h3-4,6,9,14-17,23H,5,7-8,10-13H2,1-2H3
• InChIKey: QYPSDWMOHLDKBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5147593
• LogD (pH = 7.4): 2.51476
• Log P: 2.51476
• 摩尔折射率: 106.2524 cm^3
• 极化性: 42.27641 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4