3-{[(1-methanesulfonylpiperidin-3-yl)methyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 480772
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1CC(CNCCC(=O)Nc2cnccc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccnc1)CCNCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-23(21,22)19-9-3-4-13(12-19)10-17-8-6-15(20)18-14-5-2-7-16-11-14/h2,5,7,11,13,17H,3-4,6,8-10,12H2,1H3,(H,18,20)
• InChIKey: RCUVNBFKCKYZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methanesulfonylpiperidin-3-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{[(1-methanesulfonylpiperidin-3-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• 别名: 3-({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.67411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.24573
• LogD (pH = 7.4): -3.3667686
• Log P: -1.0103562
• 摩尔折射率: 89.6403 cm^3
• 极化性: 35.18873 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.09
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6