4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 629050
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: C1(N(CCN(C1)Cc1c(cc(c(c1)OC)OC(C)C)Cl)C)C(=O)O
• Canonical SMILES: COc1cc(CN2CCN(C(C2)C(=O)O)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O4/c1-11(2)24-16-8-13(18)12(7-15(16)23-4)9-20-6-5-19(3)14(10-20)17(21)22/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,21,22)
• InChIKey: VVQXLFOGSRGLOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.21187674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21526939
• LogD (pH = 7.4): -0.23927248
• Log P: -0.21540609
• 摩尔折射率: 93.3793 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.77
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6