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

• ChemBase编号: 759683
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C2(CNC(=O)c3cc(C(=O)O)ccc3)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-21-9-11-22(12-10-21)19(7-2-3-8-19)14-20-17(23)15-5-4-6-16(13-15)18(24)25/h4-6,13H,2-3,7-12,14H2,1H3,(H,20,23)(H,24,25)
• InChIKey: PARAJMOHTGZVKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8518138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8830426
• LogD (pH = 7.4): -0.9092713
• Log P: -0.8784682
• 摩尔折射率: 97.6613 cm^3
• 极化性: 37.342182 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.77
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5