4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 390349
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(CN1CCCC1)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,15-22-11-3-4-12-22)16-23-13-5-6-19(14-23)17-7-9-18(10-8-17)20(24)25/h7-10,19H,3-6,11-16H2,1-2H3,(H,24,25)
• InChIKey: UDAKTDFINCIACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9197922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5542291
• LogD (pH = 7.4): 0.21841477
• Log P: 0.86309564
• 摩尔折射率: 103.1377 cm^3
• 极化性: 39.956287 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6