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

• ChemBase编号: 508928
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H23N3O/c26-21-13-25(22-12-20(16-6-7-16)23-14-24-22)10-9-19(21)18-8-5-15-3-1-2-4-17(15)11-18/h1-5,8,11-12,14,16,19,21,26H,6-7,9-10,13H2/t19-,21+/m0/s1
• InChIKey: SPXZZVZKEBTYMR-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6178706
• LogD (pH = 7.4): 3.9214127
• Log P: 3.9271193
• 摩尔折射率: 103.9754 cm^3
• 极化性: 40.541023 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.65
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3