3-[(4-hydroxypiperidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 534967
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1CCC(CC1)O)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: OC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-15-5-8-21(9-6-15)26(24,25)16-3-1-2-13(10-16)17(23)19-11-14-4-7-18-12-20-14/h1-4,7,10,12,15,22H,5-6,8-9,11H2,(H,19,23)
• InChIKey: IIHLYFZUNYWVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxypiperidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(4-hydroxypiperidin-1-ylsulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-[(4-hydroxypiperidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.7923355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6985838
• LogD (pH = 7.4): -0.69856113
• Log P: -0.69856066
• 摩尔折射率: 96.4634 cm^3
• 极化性: 37.2562 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4