4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 611378
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H23N3O4S/c1-12-4-5-13(17-11-12)15(20)6-8-18(9-7-15)14(19)3-2-10-23(16,21)22/h4-5,11,20H,2-3,6-10H2,1H3,(H2,16,21,22)
• InChIKey: BUCRGOKMXGFUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.692301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2096832
• LogD (pH = 7.4): -1.0928454
• Log P: -1.0910928
• 摩尔折射率: 86.0841 cm^3
• 极化性: 34.24906 Å^3
• 极化表面积: 113.59 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: 2
• Log P: -1.02
• LOG S: -2.13
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 5