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

• ChemBase编号: 367233
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cnc(nc2)C2CCCCC2)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O/c1-15-13-23(10-9-20(15,24)18-7-8-18)14-16-11-21-19(22-12-16)17-5-3-2-4-6-17/h11-12,15,17-18,24H,2-10,13-14H2,1H3/t15-,20+/m1/s1
• InChIKey: LODIZLXNTWAKKU-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• Acid pKa: 14.281099
• 质子供体: 1
• LogD (pH = 5.5): 0.33458233
• LogD (pH = 7.4): 2.1137598
• Log P: 2.8441076
• 摩尔折射率: 97.0639 cm^3
• 极化性: 37.88453 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.39
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4