2-{4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 493851
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(nc(N2CC(CS(=O)(=O)C)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-10-17(20-18(19-13)15-7-3-4-8-16(15)22)21-9-5-6-14(11-21)12-25(2,23)24/h3-4,7-8,10,14,22H,5-6,9,11-12H2,1-2H3
• InChIKey: DTUNMSUITRQYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-(4-methyl-6-{3-[(methylsulfonyl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.347509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1174393
• LogD (pH = 7.4): 2.0608327
• Log P: 2.269796
• 摩尔折射率: 110.0801 cm^3
• 极化性: 38.65987 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: 2.06
• LOG S: -2.01
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4