2-(2-ethylphenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 316042
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(c2c(CC)cccc2)C(=O)O)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCc1ccccc1C(N1CCN(CC1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C21H27N3O2/c1-3-17-8-4-5-9-18(17)20(21(25)26)24-13-11-23(12-14-24)15-19-16(2)7-6-10-22-19/h4-10,20H,3,11-15H2,1-2H3,(H,25,26)
• InChIKey: NDLDHBWTGOAXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylphenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (2-ethylphenyl)({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (2-ethylphenyl){4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3778629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74944717
• LogD (pH = 7.4): 0.7694697
• Log P: 0.7774924
• 摩尔折射率: 103.0976 cm^3
• 极化性: 40.116432 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6