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

• ChemBase编号: 423809
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCN1CCCCC1=O
• InChI: InChI=1S/C20H26N2O4/c23-18-6-1-2-9-21(18)11-8-19(24)22-10-7-16(14-22)12-15-4-3-5-17(13-15)20(25)26/h3-5,13,16H,1-2,6-12,14H2,(H,25,26)
• InChIKey: QIEJQHSRVREUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0447288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01582638
• LogD (pH = 7.4): -1.6820912
• Log P: 1.4507668
• 摩尔折射率: 98.12 cm^3
• 极化性: 37.576626 Å^3
• 极化表面积: 77.92 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: 2.13
• LOG S: -3.63
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6