3,5-dimethoxy-2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 770599
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(N(CC1)C(C)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C18H28N2O4/c1-12(2)20-7-6-19(10-13(20)3)11-16-15(18(21)22)8-14(23-4)9-17(16)24-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,21,22)
• InChIKey: ONQFKCWQGQXADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• 别名: 2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2848744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4386754
• LogD (pH = 7.4): -0.4485403
• Log P: -0.43744698
• 摩尔折射率: 94.4196 cm^3
• 极化性: 36.58723 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: 2.1
• LOG S: -3.45
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6