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

• ChemBase编号: 465790
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H25N3O5/c1-18-16(21)11-20-6-4-19(5-7-20)10-14-13(17(22)23)8-12(24-2)9-15(14)25-3/h8-9H,4-7,10-11H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: TXJFDXPXUJATQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({4-[(methylcarbamoyl)methyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({4-[(methylcarbamoyl)methyl]piperazin-1-yl}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-({4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 1.2663474
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7025928
• LogD (pH = 7.4): -3.0717213
• Log P: -2.6983128
• 摩尔折射率: 93.6369 cm^3
• 极化性: 36.00182 Å^3
• 极化表面积: 91.34 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: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.15
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7