3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 861418
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C1(C(=O)O)(Cc2c(F)cccc2)CN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccccc1CC1(CCCN(C1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H21FN2O2/c20-17-7-2-1-6-16(17)11-19(18(23)24)8-4-10-22(14-19)13-15-5-3-9-21-12-15/h1-3,5-7,9,12H,4,8,10-11,13-14H2,(H,23,24)
• InChIKey: LFTNILOGRAJMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(2-fluorobenzyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47208706
• LogD (pH = 7.4): 0.45950875
• Log P: 0.47398525
• 摩尔折射率: 90.0851 cm^3
• 极化性: 34.71881 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4708352

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5