2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 522271
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-15-5-6-18(12-16(15)2)19(20(24)25)23-10-8-22(9-11-23)14-17-4-3-7-21-13-17/h3-7,12-13,19H,8-11,14H2,1-2H3,(H,24,25)
• InChIKey: TVCLYXBLSCDTGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8054947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2528738
• LogD (pH = 7.4): 0.2422101
• Log P: 0.2581548
• 摩尔折射率: 99.0188 cm^3
• 极化性: 38.2718 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: 2.07
• LOG S: -4.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5