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

• ChemBase编号: 792863
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C19H30N2O4/c1-6-14-11-20(7-8-21(14)13(2)3)12-17-16(19(22)23)9-15(24-4)10-18(17)25-5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,22,23)
• InChIKey: ZMXLSLALPXNVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.35622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0831299
• LogD (pH = 7.4): 0.079519935
• Log P: 0.08484037
• 摩尔折射率: 98.9436 cm^3
• 极化性: 38.426357 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: 2.63
• LOG S: -4.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7