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

• ChemBase编号: 424029
• 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)NCc3ncccc3)CCC2)CC1)NCCCC
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H35N5O2/c1-2-3-11-24-22(29)26-14-9-20(10-15-26)27-13-6-7-18(17-27)21(28)25-16-19-8-4-5-12-23-19/h4-5,8,12,18,20H,2-3,6-7,9-11,13-17H2,1H3,(H,24,29)(H,25,28)
• InChIKey: YTWOWUAVRBXCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N-butyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~'-butyl-N~3~-(2-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.172029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.493833
• LogD (pH = 7.4): -1.1594589
• Log P: 0.8919236
• 摩尔折射率: 114.0377 cm^3
• 极化性: 44.35782 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: -4.14
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5