(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-ol

• ChemBase编号: 597698
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: n1c(nccc1CN1C[C@@H]([C@@](CC1)(O)C)CC(C)C)C(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C18H31N3O/c1-13(2)10-15-11-21(9-7-18(15,5)22)12-16-6-8-19-17(20-16)14(3)4/h6,8,13-15,22H,7,9-12H2,1-5H3/t15-,18+/m0/s1
• InChIKey: CHQTYLVCLZTVKJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• 摩尔折射率: 91.0981 cm^3
• 极化性: 35.66239 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.708822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8555668
• LogD (pH = 7.4): 2.5383751
• Log P: 2.9576688

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.09