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

• ChemBase编号: 557895
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H26N2O3/c26-22(20-7-1-2-8-21(20)24-13-3-4-14-24)25-15-5-6-19(16-25)17-9-11-18(12-10-17)23(27)28/h1-2,7-12,19H,3-6,13-16H2,(H,27,28)
• InChIKey: ORJGJAITSXUHQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.8642 cm^3
• 极化性: 41.331253 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
• Acid pKa: 4.0800614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.346366
• LogD (pH = 7.4): 0.6726078
• Log P: 3.6262074

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.25