(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol

• ChemBase编号: 623988
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ncccn1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ncccn1
• InChI: InChI=1S/C14H23N3O2/c1-12-10-17(11-13-15-6-3-7-16-13)8-4-14(12,18)5-9-19-2/h3,6-7,12,18H,4-5,8-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: MBGHNGMCTOXNAY-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87645864
• LogD (pH = 7.4): -0.00967264
• Log P: 0.02710578
• 摩尔折射率: 74.7149 cm^3
• 极化性: 29.06438 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: 0.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5