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

• ChemBase编号: 566138
• 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)NCc3cc(ncc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccnc(c1)C
• InChI: InChI=1S/C22H32N4O2/c1-16-13-17(6-9-23-16)14-24-21(27)19-3-2-10-26(15-19)20-7-11-25(12-8-20)22(28)18-4-5-18/h6,9,13,18-20H,2-5,7-8,10-12,14-15H2,1H3,(H,24,27)
• InChIKey: POBBWEOHTMHNRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.378077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2677546
• LogD (pH = 7.4): -1.617397
• Log P: 0.50758857
• 摩尔折射率: 109.1036 cm^3
• 极化性: 42.414642 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