2-(naphthalen-1-yl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

• ChemBase编号: 501892
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(N2CCC(CN3C(=O)CCC3)CC2)C(=O)O)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H26N2O3/c25-20-9-4-12-24(20)15-16-10-13-23(14-11-16)21(22(26)27)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,16,21H,4,9-15H2,(H,26,27)
• InChIKey: AEJWKPRRAKANPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid
• IUPAC传统名: naphthalen-1-yl({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl})acetic acid
• 别名: 1-naphthyl{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.19522089
• LogD (pH = 7.4): -0.19600195
• Log P: -0.19521505
• 摩尔折射率: 104.3164 cm^3
• 极化性: 41.717705 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.5633847
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.98
• LOG S: -6.49
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1