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

• ChemBase编号: 842243
• 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)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)NC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C22H35N5O2/c1-22(2,3)25-21(29)26-12-8-19(9-13-26)27-11-5-7-18(16-27)20(28)24-15-17-6-4-10-23-14-17/h4,6,10,14,18-19H,5,7-9,11-13,15-16H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: JWFJGXUKMHJPFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9030218
• LogD (pH = 7.4): -1.5334725
• Log P: 0.5405124
• 摩尔折射率: 114.4919 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.14
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5