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

• ChemBase编号: 679654
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ncccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccccn1
• InChI: InChI=1S/C22H32N4O2/c27-21(24-12-8-19-5-1-2-11-23-19)18-4-3-13-26(16-18)20-9-14-25(15-10-20)22(28)17-6-7-17/h1-2,5,11,17-18,20H,3-4,6-10,12-16H2,(H,24,27)
• InChIKey: DVSNCQXSWRRXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-pyridin-2-ylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.529551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7382803
• LogD (pH = 7.4): -1.4217558
• Log P: 0.69470304
• 摩尔折射率: 108.6893 cm^3
• 极化性: 42.49332 Å^3
• 极化表面积: 65.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.25
• 极化表面积: 65.54 Å^2