1-cyclopentanecarbonyl-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 499154
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-11-7-15-4-3-10-20-14-15)16-8-12-22(13-9-16)19(24)17-5-1-2-6-17/h3-4,10,14,16-17H,1-2,5-9,11-13H2,(H,21,23)
• InChIKey: XPTAMXOYPKABBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[2-(3-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.630011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2804109
• LogD (pH = 7.4): 1.3699979
• Log P: 1.3713033
• 摩尔折射率: 93.172 cm^3
• 极化性: 36.170513 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.13
• LOG S: -1.27
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5