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

• ChemBase编号: 500231
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-26-21-22-11-15(12-23-21)13-24-9-8-19(20(25)14-24)18-7-6-16-4-2-3-5-17(16)10-18/h2-7,10-12,19-20,25H,8-9,13-14H2,1H3/t19-,20+/m0/s1
• InChIKey: ZQJOFSYILXGXLT-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6727036
• LogD (pH = 7.4): 2.352906
• Log P: 2.775963
• 摩尔折射率: 102.1945 cm^3
• 极化性: 40.5688 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.42
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4