(2R)-2-cyclohexyl-2-hydroxy-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 539971
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)N1CCC(CC1)c1ccnc(n1)C)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-13-19-10-7-16(20-13)14-8-11-21(12-9-14)18(23)17(22)15-5-3-2-4-6-15/h7,10,14-15,17,22H,2-6,8-9,11-12H2,1H3/t17-/m1/s1
• InChIKey: OTZVQMIBUDETJV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.929819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8788484
• LogD (pH = 7.4): 1.8791475
• Log P: 1.8791527
• 摩尔折射率: 89.1282 cm^3
• 极化性: 34.617626 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3