3-methoxy-5-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)carbamoyl]benzoic acid

• ChemBase编号: 393918
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)c1cc(C(=O)O)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCC1(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H27N3O4/c1-21-5-7-22(8-6-21)13-19(3-4-19)12-20-17(23)14-9-15(18(24)25)11-16(10-14)26-2/h9-11H,3-8,12-13H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: HYBLUCXEHOMYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-methoxy-5-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)carbamoyl]benzoic acid
• 别名: 3-methoxy-5-{[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6884885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7513094
• LogD (pH = 7.4): -1.7836145
• Log P: -1.7485505
• 摩尔折射率: 99.6442 cm^3
• 极化性: 38.037724 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.5
• LOG S: -2.26
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7