1-cyclobutanecarbonyl-N-methyl-N-(quinolin-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 457772
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2c3c(nccc3)ccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-24(15-18-7-3-9-20-19(18)8-4-12-23-20)21(26)17-10-13-25(14-11-17)22(27)16-5-2-6-16/h3-4,7-9,12,16-17H,2,5-6,10-11,13-15H2,1H3
• InChIKey: FAGNGEJSRBOEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-(quinolin-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-(quinolin-5-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-(5-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2189908
• LogD (pH = 7.4): 2.2368438
• Log P: 2.2370765
• 摩尔折射率: 104.7909 cm^3
• 极化性: 41.846497 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4