(3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 692415
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(c(ncn1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncnc(c1C)C
• InChI: InChI=1S/C21H23N3O/c1-14-15(2)22-13-23-21(14)24-10-9-19(20(25)12-24)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,13,19-20,25H,9-10,12H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XIYZFCPHSLSMLX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(5,6-dimethylpyrimidin-4-yl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.448145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.200097
• LogD (pH = 7.4): 3.6503198
• Log P: 3.6607444
• 摩尔折射率: 101.6174 cm^3
• 极化性: 39.35609 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.45
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2