2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 520464
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(c2nccnc2)CCN(C(C(=O)O)c2ccc(OCC3CC3)cc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCC1CC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C20H24N4O3/c25-20(26)19(16-3-5-17(6-4-16)27-14-15-1-2-15)24-11-9-23(10-12-24)18-13-21-7-8-22-18/h3-8,13,15,19H,1-2,9-12,14H2,(H,25,26)
• InChIKey: CJSJBEDBZZVGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(cyclopropylmethoxy)phenyl][4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: [4-(cyclopropylmethoxy)phenyl](4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.689136
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5971378
• LogD (pH = 7.4): -0.7158333
• Log P: -0.5959341
• 摩尔折射率: 101.3841 cm^3
• 极化性: 38.949738 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.25
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7