3-ethyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 698784
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC(NCC1)CC)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: CCC1NCCN(C1)C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-19-16-26(15-14-23-19)22(28)25-20-10-8-18(9-11-20)21(27)24-13-12-17-6-4-3-5-7-17/h3-11,19,23H,2,12-16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: GMYJURCHRZXDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 3-ethyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperazine-1-carboxamide
• 别名: 3-ethyl-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.820428
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3580411
• LogD (pH = 7.4): 2.0919774
• Log P: 2.8153825
• 摩尔折射率: 112.432 cm^3
• 极化性: 42.455864 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6