4-(1H-imidazol-1-ylmethyl)-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 502908
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(CC1)(O)Cn1cncc1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-12-17-9-13(24(2,22)23)14(18-12)20-6-3-15(21,4-7-20)10-19-8-5-16-11-19/h5,8-9,11,21H,3-4,6-7,10H2,1-2H3
• InChIKey: RPBYBRYOBSCDIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251734
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4159558
• LogD (pH = 7.4): -0.84167
• Log P: -0.7688367
• 摩尔折射率: 91.6468 cm^3
• 极化性: 34.782413 Å^3
• 极化表面积: 101.21 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: 1
• Log P: -1.5
• LOG S: -2.69
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4