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

• ChemBase编号: 700006
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c1-24-15-11-16(19(22)23)17(18(12-15)25-2)13-20-5-7-21(8-6-20)14-3-9-26-10-4-14/h11-12,14H,3-10,13H2,1-2H3,(H,22,23)
• InChIKey: FGJBLUJBNJTWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2463462
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.667111
• LogD (pH = 7.4): -1.6793877
• Log P: -1.6661094
• 摩尔折射率: 99.3089 cm^3
• 极化性: 38.413376 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6