4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 850394
• 分子式: C14H18F2N2O3
• 平均质量: 300.3011264
• 单一同位素质量: 300.12854889
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1CN1CCN(C(C1)C(=O)O)C)F)F
• InChI: InChI=1S/C14H18F2N2O3/c1-17-5-6-18(8-11(17)14(19)20)7-9-12(21-2)4-3-10(15)13(9)16/h3-4,11H,5-8H2,1-2H3,(H,19,20)
• InChIKey: BADOZDQFIUZBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.2480171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1459805
• LogD (pH = 7.4): -1.1852678
• Log P: -1.1457849
• 摩尔折射率: 73.3767 cm^3
• 极化性: 28.037836 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4