methyl 6-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 754623
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: n1c(C(=O)OC)cccc1CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-25-19(24)17-4-2-3-15(21-17)11-22-10-9-16(18(23)12-22)13-5-7-14(20)8-6-13/h2-8,16,18,23H,9-12H2,1H3/t16-,18+/m0/s1
• InChIKey: LJAKTSBUOPGBDN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.476158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97201055
• LogD (pH = 7.4): 2.2656312
• Log P: 2.3847106
• 摩尔折射率: 91.8614 cm^3
• 极化性: 35.513855 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.27
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5