4-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 430685
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H30N2O3/c25-20(26)18-9-7-17(8-10-18)19-6-5-13-23(16-19)21(27)22(11-1-2-12-22)24-14-3-4-15-24/h7-10,19H,1-6,11-16H2,(H,25,26)
• InChIKey: DLRHARDUDACKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0349116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5633176
• LogD (pH = 7.4): 0.56713235
• Log P: 0.5718463
• 摩尔折射率: 105.6471 cm^3
• 极化性: 40.821712 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: 3.62
• LOG S: -4.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4