(3S,4S)-1-[(2-methylpyrimidin-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 746762
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cnc(nc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cnc(nc1)C
• InChI: InChI=1S/C21H23N3O/c1-15-22-11-16(12-23-15)13-24-9-8-20(21(25)14-24)19-7-6-17-4-2-3-5-18(17)10-19/h2-7,10-12,20-21,25H,8-9,13-14H2,1H3/t20-,21+/m0/s1
• InChIKey: DPPYLUPKXDIZNG-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44373775
• LogD (pH = 7.4): 2.1914105
• Log P: 2.7694604
• 摩尔折射率: 100.4097 cm^3
• 极化性: 39.83948 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3