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

• ChemBase编号: 656558
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(N2CCN(Cc3ncccc3)CC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-15-6-7-18(26-2)17(13-15)19(20(24)25)23-11-9-22(10-12-23)14-16-5-3-4-8-21-16/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: SZGPDZRLBJSCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2339387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33990192
• LogD (pH = 7.4): -0.39318115
• Log P: -0.32987916
• 摩尔折射率: 99.9186 cm^3
• 极化性: 39.022964 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.87
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6