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

• ChemBase编号: 663764
• 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)NCc3cnccc3)CCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C20H32N4O3S/c1-16(2)28(26,27)24-11-7-19(8-12-24)23-10-4-6-18(15-23)20(25)22-14-17-5-3-9-21-13-17/h3,5,9,13,16,18-19H,4,6-8,10-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: GRAYLYZEMCQWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0049515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0027115
• LogD (pH = 7.4): -1.2737495
• Log P: 0.1692224
• 摩尔折射率: 110.1289 cm^3
• 极化性: 43.653877 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