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

• ChemBase编号: 679420
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H32N4O3S/c1-2-14-28(26,27)24-12-8-19(9-13-24)23-11-5-6-17(16-23)20(25)22-15-18-7-3-4-10-21-18/h3-4,7,10,17,19H,2,5-6,8-9,11-16H2,1H3,(H,22,25)
• InChIKey: GRPMUKXJAUDSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.5881 cm^3
• 极化性: 43.65471 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.885889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.902928
• LogD (pH = 7.4): -1.2179351
• Log P: 0.20445244

Provided by Chembridge

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.77