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

• ChemBase编号: 842819
• 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)NCCc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1ccncc1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-12-7-15-5-10-20-11-6-15)16-8-13-22(14-9-16)19(24)17-3-1-2-4-17/h5-6,10-11,16-17H,1-4,7-9,12-14H2,(H,21,23)
• InChIKey: FCEMWXVOVPHBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2550075
• LogD (pH = 7.4): 1.3695672
• Log P: 1.3713033
• 摩尔折射率: 93.172 cm^3
• 极化性: 36.170353 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