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

• ChemBase编号: 723001
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C2CCN(CC2)CCC(C)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CC(CCN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H36N4O/c1-18(2)5-11-25-12-8-21(9-13-25)26-14-6-20(7-15-26)22(27)24-17-19-4-3-10-23-16-19/h3-4,10,16,18,20-21H,5-9,11-15,17H2,1-2H3,(H,24,27)
• InChIKey: HUKUYDGPRHULLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9312422
• LogD (pH = 7.4): -1.4146757
• Log P: 1.8245385
• 摩尔折射率: 111.4179 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: 1.47
• LOG S: -2.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6