ethyl 4-[(3-fluorophenyl)methyl]-1-(3-hydroxybutyl)piperidine-4-carboxylate

• ChemBase编号: 646780
• 分子式: C19H28FNO3
• 平均质量: 337.4289232
• 单一同位素质量: 337.20532198
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CCC(O)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCC(O)C)Cc1cccc(c1)F
• InChI: InChI=1S/C19H28FNO3/c1-3-24-18(23)19(14-16-5-4-6-17(20)13-16)8-11-21(12-9-19)10-7-15(2)22/h4-6,13,15,22H,3,7-12,14H2,1-2H3
• InChIKey: CORGUDWUKDRQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(3-hydroxybutyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(3-hydroxybutyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(3-hydroxybutyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.622945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15235096
• LogD (pH = 7.4): 1.5696994
• Log P: 2.8295038
• 摩尔折射率: 92.8776 cm^3
• 极化性: 36.112823 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6