2-[4-(2-methylpropyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 316610
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CC(C)C)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O)C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)14-18-5-7-20(8-6-18)21(22(26)27)25-12-10-24(11-13-25)16-19-4-3-9-23-15-19/h3-9,15,17,21H,10-14,16H2,1-2H3,(H,26,27)
• InChIKey: DWDRYMOGSJHMSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.02

JChem

• 摩尔折射率: 107.7282 cm^3
• 极化性: 42.036106 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 0.76645225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91807973
• LogD (pH = 7.4): 0.9037317
• Log P: 0.9233226