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

• ChemBase编号: 843811
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H20F2N2O2/c20-15-6-5-14(17(21)10-15)11-19(18(24)25)7-3-9-23(13-19)12-16-4-1-2-8-22-16/h1-2,4-6,8,10H,3,7,9,11-13H2,(H,24,25)
• InChIKey: AQWYZMJDPLUYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.206352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7121625
• LogD (pH = 7.4): 0.6080228
• Log P: 0.7099533
• 摩尔折射率: 89.7793 cm^3
• 极化性: 34.427914 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