3-(3-hydroxy-3-methylbutyl)-N-(1-methanesulfonylpiperidin-4-yl)benzamide

• ChemBase编号: 818059
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(CCC(O)(C)C)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O4S/c1-18(2,22)10-7-14-5-4-6-15(13-14)17(21)19-16-8-11-20(12-9-16)25(3,23)24/h4-6,13,16,22H,7-12H2,1-3H3,(H,19,21)
• InChIKey: ZNSHQJHDNMHTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(methylsulfonyl)-4-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.94657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45933294
• LogD (pH = 7.4): 0.45933324
• Log P: 0.45933324
• 摩尔折射率: 98.5853 cm^3
• 极化性: 38.57177 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5