1-cyclopentanecarbonyl-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 346841
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: CCC(N(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C)c1cccnc1
• InChI: InChI=1S/C21H31N3O2/c1-3-19(18-9-6-12-22-15-18)23(2)20(25)17-10-13-24(14-11-17)21(26)16-7-4-5-8-16/h6,9,12,15-17,19H,3-5,7-8,10-11,13-14H2,1-2H3
• InChIKey: NLFHOBZAUXQUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-[1-(3-pyridinyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1767986
• LogD (pH = 7.4): 2.2444623
• Log P: 2.2454157
• 摩尔折射率: 102.2565 cm^3
• 极化性: 39.849266 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.14
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5