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

• ChemBase编号: 497333
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)NCCCC
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H35N5O2/c1-2-3-11-24-22(29)26-13-8-20(9-14-26)27-12-5-7-19(17-27)21(28)25-16-18-6-4-10-23-15-18/h4,6,10,15,19-20H,2-3,5,7-9,11-14,16-17H2,1H3,(H,24,29)(H,25,28)
• InChIKey: FZOOGUOUZAWEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N-butyl-4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~'-butyl-N~3~-(3-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.102454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6330824
• LogD (pH = 7.4): -1.2635332
• Log P: 0.81045175
• 摩尔折射率: 114.5599 cm^3
• 极化性: 44.35698 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.88
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5