ethyl 4-[(3-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate

• ChemBase编号: 574780
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC
• InChI: InChI=1S/C17H24FNO3/c1-2-22-16(21)17(6-8-19(9-7-17)10-11-20)13-14-4-3-5-15(18)12-14/h3-5,12,20H,2,6-11,13H2,1H3
• InChIKey: SBVZSOLXRIZFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(2-hydroxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.593247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20421612
• LogD (pH = 7.4): 1.5676417
• Log P: 2.352969
• 摩尔折射率: 83.5934 cm^3
• 极化性: 32.440296 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.19