1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 397916
• 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)NCc3ncccc3C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ncccc1C
• InChI: InChI=1S/C22H32N4O2/c1-16-4-2-10-23-20(16)14-24-21(27)18-5-3-11-26(15-18)19-8-12-25(13-9-19)22(28)17-6-7-17/h2,4,10,17-19H,3,5-9,11-15H2,1H3,(H,24,27)
• InChIKey: ACYSICPPBWJKSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4535263
• LogD (pH = 7.4): -1.114753
• Log P: 0.97111166
• 摩尔折射率: 109.0311 cm^3
• 极化性: 42.4157 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5