3-[(2,4-difluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase编号: 578613
• 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(c2nnc(cc2)C)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C18H19F2N3O2/c1-12-3-6-16(22-21-12)23-8-2-7-18(11-23,17(24)25)10-13-4-5-14(19)9-15(13)20/h3-6,9H,2,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: OPIUFDJZCSQTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
• 别名: 3-(2,4-difluorobenzyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.80495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6639299
• LogD (pH = 7.4): 0.06901825
• Log P: 2.3857427
• 摩尔折射率: 90.9557 cm^3
• 极化性: 33.15073 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: 2.49
• LOG S: -3.46
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4