(4S)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 689345
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C18H31N3O/c1-17(2)13-20(10-9-18(17,3)22)12-16-11-19-14-21(16)15-7-5-4-6-8-15/h11,14-15,22H,4-10,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: DEOMZSDUDZOASS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.045446757
• LogD (pH = 7.4): 1.6452109
• Log P: 2.3094318
• 摩尔折射率: 90.4657 cm^3
• 极化性: 35.37183 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3