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

• ChemBase编号: 739623
• 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)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C20H32N4O3S/c1-16(2)28(26,27)24-12-8-19(9-13-24)23-11-5-6-17(15-23)20(25)22-14-18-7-3-4-10-21-18/h3-4,7,10,16-17,19H,5-6,8-9,11-15H2,1-2H3,(H,22,25)
• InChIKey: XDPSQNITVNIMLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.856686
• LogD (pH = 7.4): -1.1716932
• Log P: 0.2506943
• 摩尔折射率: 109.6067 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.62
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5