N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 345555
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Cc2ncccc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O3S/c1-21(19,20)17-8-4-5-12(11-17)10-16-14(18)9-13-6-2-3-7-15-13/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,16,18)
• InChIKey: UOWCHZWUMWKIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.101344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5804471
• LogD (pH = 7.4): -0.5535525
• Log P: -0.5531978
• 摩尔折射率: 79.5981 cm^3
• 极化性: 31.83469 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -0.95
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4