3-[(2,4-difluorophenyl)methyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 438408
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: C1(C(=O)O)(CN(c2nc(ncc2)C)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)c1ccnc(n1)C)C(=O)O
• InChI: InChI=1S/C18H19F2N3O2/c1-12-21-7-5-16(22-12)23-8-2-6-18(11-23,17(24)25)10-13-3-4-14(19)9-15(13)20/h3-5,7,9H,2,6,8,10-11H2,1H3,(H,24,25)
• InChIKey: LOVQNCZBEFDSTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8742664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9685447
• LogD (pH = 7.4): 1.0363988
• Log P: 2.0089467
• 摩尔折射率: 89.9465 cm^3
• 极化性: 33.142723 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.56
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4