N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylpiperazine-1-carboxamide

• ChemBase编号: 537169
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H24N4O2/c26-20-7-4-13-25(20)18-10-8-17(9-11-18)23-21(27)24-14-12-22-19(15-24)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,22H,4,7,12-15H2,(H,23,27)
• InChIKey: WHONNFWMDYXGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylpiperazine-1-carboxamide
• 别名: N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.532998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1985368
• LogD (pH = 7.4): 1.6867009
• Log P: 1.901854
• 摩尔折射率: 105.3035 cm^3
• 极化性: 40.08784 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3