1-[1-(2-ethylbutyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 471854
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C2CCN(CC2)CC(CC)CC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCC(CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)CC
• InChI: InChI=1S/C23H38N4O/c1-3-19(4-2)18-26-12-9-22(10-13-26)27-14-7-21(8-15-27)23(28)25-17-20-6-5-11-24-16-20/h5-6,11,16,19,21-22H,3-4,7-10,12-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: AIHHGPMNKNAWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.515056
• LogD (pH = 7.4): -1.1268176
• Log P: 2.347061
• 摩尔折射率: 115.9419 cm^3
• 极化性: 45.39184 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6