3-{[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 776107
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-19-7-9-20(10-8-19)18(24)21-6-5-15(13-21)11-14-3-2-4-16(12-14)17(22)23/h2-4,12,15H,5-11,13H2,1H3,(H,22,23)
• InChIKey: CBUUBZCAVVKSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1309347
• LogD (pH = 7.4): -1.613188
• Log P: -1.1479647
• 摩尔折射率: 92.7443 cm^3
• 极化性: 35.33346 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.52
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3