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

• ChemBase编号: 546459
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CC(C(=O)NCCc2ccncc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCc1ccncc1
• InChI: InChI=1S/C21H34N4O/c1-17(2)24-14-8-20(9-15-24)25-13-3-4-19(16-25)21(26)23-12-7-18-5-10-22-11-6-18/h5-6,10-11,17,19-20H,3-4,7-9,12-16H2,1-2H3,(H,23,26)
• InChIKey: GVEJTRJPULIRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)piperidin-4-yl]-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[2-(4-pyridinyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.607918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2492642
• LogD (pH = 7.4): -1.6909695
• Log P: 1.4315721
• 摩尔折射率: 106.7641 cm^3
• 极化性: 41.70499 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.34
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5