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

• ChemBase编号: 590921
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(c(nccc1)OC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COc1ncccc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-26-22-19(7-4-11-23-22)14-24-12-10-20(21(25)15-24)18-9-8-16-5-2-3-6-17(16)13-18/h2-9,11,13,20-21,25H,10,12,14-15H2,1H3/t20-,21+/m0/s1
• InChIKey: OGQREFCUYIEPHS-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0375359
• LogD (pH = 7.4): 2.7857058
• Log P: 3.3974724
• 摩尔折射率: 103.7408 cm^3
• 极化性: 41.48411 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.27
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4