1-cyclobutanecarbonyl-N-methyl-N-[1-(pyridin-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 522367
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N(C(c1ccncc1)C)C)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C(=O)C1CCC1)C)c1ccncc1
• InChI: InChI=1S/C19H27N3O2/c1-14(15-6-10-20-11-7-15)21(2)18(23)17-8-12-22(13-9-17)19(24)16-4-3-5-16/h6-7,10-11,14,16-17H,3-5,8-9,12-13H2,1-2H3
• InChIKey: PIWJTYFESWTRPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1701031
• LogD (pH = 7.4): 1.2767287
• Log P: 1.2783246
• 摩尔折射率: 93.1315 cm^3
• 极化性: 36.16792 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: 0.82
• LOG S: -1.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4