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

• ChemBase编号: 643516
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCN(CC2CC2)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H26N2O4/c1-23-14-9-15(18(21)22)16(17(10-14)24-2)12-20-7-5-19(6-8-20)11-13-3-4-13/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: SWDKUWILYBIKNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.231665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8475206
• LogD (pH = 7.4): -0.8626353
• Log P: -0.84665143
• 摩尔折射率: 92.7754 cm^3
• 极化性: 35.86372 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: 1.63
• LOG S: -3.03
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7