1-(1-{[(propan-2-yl)carbamoyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 823885
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H35N5O2/c1-17(2)25-21(28)16-26-12-8-20(9-13-26)27-11-5-6-18(15-27)22(29)24-14-19-7-3-4-10-23-19/h3-4,7,10,17-18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: ZVIJJXDKNJGUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[(propan-2-yl)carbamoyl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(isopropylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[2-(isopropylamino)-2-oxoethyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8819811
• LogD (pH = 7.4): -2.548742
• Log P: 0.11909947
• 摩尔折射率: 114.2904 cm^3
• 极化性: 44.7466 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.47
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7