2-(4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperazin-1-yl)acetic acid

• ChemBase编号: 431183
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: c1(c(cc(c(c1)OC)OC(C)C)Cl)CN1CCN(CC(=O)O)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)CC(=O)O)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O4/c1-12(2)24-16-9-14(18)13(8-15(16)23-3)10-19-4-6-20(7-5-19)11-17(21)22/h8-9,12H,4-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: JTPIASGJUOLUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperazin-1-yl)acetic acid
• IUPAC传统名: {4-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]piperazin-1-yl}acetic acid
• 别名: [4-(2-chloro-4-isopropoxy-5-methoxybenzyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.68508714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4253043
• LogD (pH = 7.4): -0.45027694
• Log P: -0.42534244
• 摩尔折射率: 93.634 cm^3
• 极化性: 36.676723 Å^3
• 极化表面积: 62.24 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: 2.43
• LOG S: -5.95
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7