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

• ChemBase编号: 591344
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O5/c1-25-12-7-13(18(23)24)14(16(8-12)26-2)9-21-6-5-19-15(10-21)17(22)20-11-3-4-11/h7-8,11,15,19H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: MVWRTGKDGWPAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.133772
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2860675
• LogD (pH = 7.4): -2.3621318
• Log P: -2.2870834
• 摩尔折射率: 95.2987 cm^3
• 极化性: 37.11788 Å^3
• 极化表面积: 100.13 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: 3
• Log P: 0.53
• LOG S: -2.3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7