2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-[3-(methylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 588002
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(c2cc(C(=O)NC)ccc2)C(=O)O)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(c1)C(N1CCN(CC1)Cc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C22H27N3O4/c1-23-21(26)17-8-5-7-16(14-17)20(22(27)28)25-12-10-24(11-13-25)15-18-6-3-4-9-19(18)29-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: SNSRFBKHRSCGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2-[3-(methylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: {4-[(2-methoxyphenyl)methyl]piperazin-1-yl}[3-(methylcarbamoyl)phenyl]acetic acid
• 别名: [4-(2-methoxybenzyl)piperazin-1-yl]{3-[(methylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1374493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62461174
• LogD (pH = 7.4): -0.7267357
• Log P: -0.62688625
• 摩尔折射率: 111.5316 cm^3
• 极化性: 42.834747 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.2
• LOG S: -5.19
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7