2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 680487
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: c1(C(N2CCN(Cc3ncccc3)CC2)C(=O)O)cc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)Cl)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H19ClFN3O2/c19-15-5-4-13(11-16(15)20)17(18(24)25)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11,17H,7-10,12H2,(H,24,25)
• InChIKey: MLFWOEVTMLFYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-fluorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-chloro-3-fluorophenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (4-chloro-3-fluorophenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6256657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28435317
• LogD (pH = 7.4): -0.41596755
• Log P: 0.3011353
• 摩尔折射率: 93.4354 cm^3
• 极化性: 36.336693 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: 1.91
• LOG S: -4.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5