2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 374239
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: c1(C(N2CCN(Cc3ncccc3)CC2)C(=O)O)cc(c(cc1F)C)Cl
• Canonical SMILES: OC(=O)C(c1cc(Cl)c(cc1F)C)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H21ClFN3O2/c1-13-10-17(21)15(11-16(13)20)18(19(25)26)24-8-6-23(7-9-24)12-14-4-2-3-5-22-14/h2-5,10-11,18H,6-9,12H2,1H3,(H,25,26)
• InChIKey: LSGBJZHDLSKCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-fluoro-4-methylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-fluoro-4-methylphenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (5-chloro-2-fluoro-4-methylphenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.713229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89563
• LogD (pH = 7.4): 0.111387245
• Log P: 0.91737145
• 摩尔折射率: 98.4766 cm^3
• 极化性: 38.064842 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5