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

• ChemBase编号: 462053
• 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)NCCc3ccncc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c27-21(24-12-7-17-5-10-23-11-6-17)19-2-1-13-26(16-19)20-8-14-25(15-9-20)22(28)18-3-4-18/h5-6,10-11,18-20H,1-4,7-9,12-16H2,(H,24,27)
• InChIKey: ROHZZYIPDQKLPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8404014
• LogD (pH = 7.4): -1.4527307
• Log P: 0.6648796
• 摩尔折射率: 109.2671 cm^3
• 极化性: 42.49267 Å^3
• 极化表面积: 65.54 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: 0.64
• LOG S: -1.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6