methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate

• ChemBase编号: 774932
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2c(C(=O)OC)cccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO4/c1-26-20(25)17-5-3-2-4-16(17)19(24)22-11-10-15(18(23)12-22)13-6-8-14(21)9-7-13/h2-9,15,18,23H,10-12H2,1H3/t15-,18+/m0/s1
• InChIKey: KZFOGTSFXVARDG-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.472371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6916564
• LogD (pH = 7.4): 2.6916564
• Log P: 2.6916564
• 摩尔折射率: 95.2416 cm^3
• 极化性: 35.975365 Å^3
• 极化表面积: 66.84 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: 2.55
• LOG S: -3.98
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4