2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 569754
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(C1CN(Cc2c(C(=O)O)cccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H24N2O3/c21-17(20-10-3-4-11-20)15-7-5-9-19(13-15)12-14-6-1-2-8-16(14)18(22)23/h1-2,6,8,15H,3-5,7,9-13H2,(H,22,23)
• InChIKey: PJWLLOJJQPEGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2257705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88455117
• LogD (pH = 7.4): -0.88774663
• Log P: -0.8833858
• 摩尔折射率: 89.2414 cm^3
• 极化性: 34.187355 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4