N-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}methanesulfonamide

• ChemBase编号: 358559
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(NCCC(=O)N1C(c2ncccc2)CCCC1)C
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H21N3O3S/c1-21(19,20)16-10-8-14(18)17-11-5-3-7-13(17)12-6-2-4-9-15-12/h2,4,6,9,13,16H,3,5,7-8,10-11H2,1H3
• InChIKey: RQCUGPQHOKOXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[2-(2-pyridinyl)-1-piperidinyl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31984726
• LogD (pH = 7.4): -0.30581427
• Log P: -0.3055729
• 摩尔折射率: 79.184 cm^3
• 极化性: 31.833618 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: -0.05
• LOG S: -1.44
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4