4-[1-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-imidazol-2-yl]benzoic acid

• ChemBase编号: 763936
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ncc1)c1ccc(C(=O)O)cc1)CC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)Cn1ccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-22-10-12-23(13-11-22)14-20(6-7-20)15-24-9-8-21-18(24)16-2-4-17(5-3-16)19(25)26/h2-5,8-9H,6-7,10-15H2,1H3,(H,25,26)
• InChIKey: FMEGVKUBBNPCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-imidazol-2-yl]benzoic acid
• IUPAC传统名: 4-[1-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)imidazol-2-yl]benzoic acid
• 别名: 4-[1-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-imidazol-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.822586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0349243
• LogD (pH = 7.4): -0.5386573
• Log P: -0.5533229
• 摩尔折射率: 112.159 cm^3
• 极化性: 39.662567 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6