N-[(2-chlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 688170
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CCC1)C1CN(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H26ClN3O2/c20-17-7-2-1-5-15(17)13-21-18(24)9-12-22-10-3-6-16(14-22)23-11-4-8-19(23)25/h1-2,5,7,16H,3-4,6,8-14H2,(H,21,24)
• InChIKey: ISHIQBHPPHYXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.99529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3699007
• LogD (pH = 7.4): 0.3598903
• Log P: 1.5885231
• 摩尔折射率: 99.3052 cm^3
• 极化性: 38.629604 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6