(3S,4R)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol

• ChemBase编号: 845246
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cnc(nc1)COC)(O)C)Cc1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H27N3O2/c1-20(24)8-9-23(13-17-11-21-19(15-25-2)22-12-17)14-18(20)10-16-6-4-3-5-7-16/h3-7,11-12,18,24H,8-10,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: OZVDBWXVJKOPFU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.698133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81961584
• LogD (pH = 7.4): 0.969972
• Log P: 1.8123344
• 摩尔折射率: 99.8177 cm^3
• 极化性: 38.5758 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.62
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6