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

• ChemBase编号: 484136
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C2CCN(CC2)C(CC)CC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-20(4-2)25-14-9-21(10-15-25)26-12-7-19(8-13-26)22(27)24-17-18-6-5-11-23-16-18/h5-6,11,16,19-21H,3-4,7-10,12-15,17H2,1-2H3,(H,24,27)
• InChIKey: OAZYRFLFUJANAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7190204
• LogD (pH = 7.4): -1.30265
• Log P: 2.0320482
• 摩尔折射率: 111.2111 cm^3
• 极化性: 43.54743 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.38
• LOG S: -2.11
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5