2-(4-methoxy-3-methylphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 818676
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(N2CCN(c3nccnc3)CC2)C(=O)O)cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(N1CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-13-11-14(3-4-15(13)25-2)17(18(23)24)22-9-7-21(8-10-22)16-12-19-5-6-20-16/h3-6,11-12,17H,7-10H2,1-2H3,(H,23,24)
• InChIKey: AWDPFKHNKHXADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-3-methylphenyl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (4-methoxy-3-methylphenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: -2.2170036
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.86269
• LogD (pH = 7.4): -0.9583572
• Log P: -0.8617998
• 摩尔折射率: 94.4833 cm^3
• 极化性: 35.923073 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.69
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5