N-[5-chloro-2-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]propanamide

• ChemBase编号: 382506
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: N1(C(=O)c2c(NC(=O)CC)cc(cc2)Cl)C(C(=O)N(CC1)C)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C16H20ClN3O3/c1-4-14(21)18-13-9-11(17)5-6-12(13)16(23)20-8-7-19(3)15(22)10(20)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,21)
• InChIKey: VCWYBOVEVXNJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-chloro-2-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]propanamide
• IUPAC传统名: N-[5-chloro-2-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]propanamide
• 别名: N-{5-chloro-2-[(2,4-dimethyl-3-oxopiperazin-1-yl)carbonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.463632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9791611
• LogD (pH = 7.4): 1.9791577
• Log P: 1.9791613
• 摩尔折射率: 89.4496 cm^3
• 极化性: 33.361446 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.46
• LOG S: -3.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3