3-({1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 558367
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CN1CCCCC1=O
• InChI: InChI=1S/C19H24N2O4/c22-17-6-1-2-8-20(17)13-18(23)21-9-7-15(12-21)10-14-4-3-5-16(11-14)19(24)25/h3-5,11,15H,1-2,6-10,12-13H2,(H,24,25)
• InChIKey: GZXRKVYHGGIHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(2-oxo-1-piperidinyl)acetyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25283897
• LogD (pH = 7.4): -1.919104
• Log P: 1.213754
• 摩尔折射率: 93.4206 cm^3
• 极化性: 35.741707 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5