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

• ChemBase编号: 667867
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCC(C)C
• Canonical SMILES: CC(CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H36N4O/c1-18(2)8-13-25-14-9-21(10-15-25)26-12-5-6-19(17-26)22(27)24-16-20-7-3-4-11-23-20/h3-4,7,11,18-19,21H,5-6,8-10,12-17H2,1-2H3,(H,24,27)
• InChIKey: WMWRPSRPPIWDOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7528913
• LogD (pH = 7.4): -1.3534292
• Log P: 2.0619178
• 摩尔折射率: 110.7417 cm^3
• 极化性: 43.54829 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: 2.49
• LOG S: -2.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6