5-benzyl-1-(3-methoxyphenyl)-4-(1-methylcyclopropanecarbonyl)piperazin-2-one

• ChemBase编号: 636269
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C2(CC2)C)C(CN(C(=O)C1)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)C1(C)CC1
• InChI: InChI=1S/C23H26N2O3/c1-23(11-12-23)22(27)25-16-21(26)24(18-9-6-10-20(14-18)28-2)15-19(25)13-17-7-4-3-5-8-17/h3-10,14,19H,11-13,15-16H2,1-2H3
• InChIKey: NFTYQWWPMWAFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1-(3-methoxyphenyl)-4-(1-methylcyclopropanecarbonyl)piperazin-2-one
• IUPAC传统名: 5-benzyl-1-(3-methoxyphenyl)-4-(1-methylcyclopropanecarbonyl)piperazin-2-one
• 别名: 5-benzyl-1-(3-methoxyphenyl)-4-[(1-methylcyclopropyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.28468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2729306
• LogD (pH = 7.4): 3.2729309
• Log P: 3.2729309
• 摩尔折射率: 107.1693 cm^3
• 极化性: 41.800938 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5