4-benzyl-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 358351
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(CC1)(O)Cc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-14-19-13-16(25(2,23)24)17(20-14)21-10-8-18(22,9-11-21)12-15-6-4-3-5-7-15/h3-7,13,22H,8-12H2,1-2H3
• InChIKey: ILIMGPOGGOPKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 4-benzyl-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-4-ol
• 别名: 4-benzyl-1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5817795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3865408
• LogD (pH = 7.4): 1.3867759
• Log P: 1.3867788
• 摩尔折射率: 99.0739 cm^3
• 极化性: 37.899654 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.41
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4