(2R)-2-cyclohexyl-2-hydroxy-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 339856
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@@H](C2CCCCC2)O)CC1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)22-13-10-20-18(22)16-8-11-21(12-9-16)19(24)17(23)15-6-4-3-5-7-15/h10,13-17,23H,3-9,11-12H2,1-2H3/t17-/m1/s1
• InChIKey: FALCNCDGQDRGIQ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.929819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5284795
• LogD (pH = 7.4): 2.1683447
• Log P: 2.1974113
• 摩尔折射率: 94.7076 cm^3
• 极化性: 36.897648 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4