N-[(4-chlorophenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 393953
• 分子式: C23H28ClN3O3
• 平均质量: 429.93972
• 单一同位素质量: 429.18191945
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(Cl)cc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN3O3/c1-15-16(2)21(30-3)9-6-18(15)14-27-11-10-25-23(29)20(27)12-22(28)26-13-17-4-7-19(24)8-5-17/h4-9,20H,10-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: CHXBUSUQSGLMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(4-chlorobenzyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.685179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0821757
• LogD (pH = 7.4): 3.1202505
• Log P: 3.1792095
• 摩尔折射率: 118.6464 cm^3
• 极化性: 45.780914 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -2.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6