1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 384123
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(Cc1cnc(N2CCC(c3ncc(cc3)C)(CC2)O)cc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-14-3-5-16(19-11-14)18(22)7-9-21(10-8-18)17-6-4-15(12-20-17)13-25(2,23)24/h3-6,11-12,22H,7-10,13H2,1-2H3
• InChIKey: IASIUFBFZGLSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{5-[(methylsulfonyl)methyl]pyridin-2-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.048373315
• LogD (pH = 7.4): 0.68658704
• Log P: 0.7084203
• 摩尔折射率: 98.3866 cm^3
• 极化性: 37.99203 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: -0.31
• LOG S: -1.57
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4