3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 711402
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C1(C(=O)O)(Cc2c(cc(cc2)F)F)CN(Cc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H20F2N2O2/c20-16-3-2-15(17(21)10-16)11-19(18(24)25)6-1-9-23(13-19)12-14-4-7-22-8-5-14/h2-5,7-8,10H,1,6,9,11-13H2,(H,24,25)
• InChIKey: HPPKWKKBFCXXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(2,4-difluorobenzyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0281105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6118026
• LogD (pH = 7.4): 0.60045326
• Log P: 0.6154007
• 摩尔折射率: 90.3015 cm^3
• 极化性: 34.426865 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5