(3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 637150
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H29N3O/c1-14-12-21(9-8-18(14,2)22)13-15-10-19-17(20-11-15)16-6-4-3-5-7-16/h10-11,14,16,22H,3-9,12-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: CSNCNUQDEUUEJJ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028681086
• LogD (pH = 7.4): 1.7452065
• Log P: 2.4404323
• 摩尔折射率: 89.8705 cm^3
• 极化性: 34.929493 Å^3
• 极化表面积: 49.25 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: 1.73
• LOG S: -1.88
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3