1-(3-chlorophenyl)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-methylpiperazin-2-one

• ChemBase编号: 645676
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)CN(Cc2c(c(=O)c(c[nH]2)C)C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12-8-21-17(14(3)19(12)25)10-22-11-18(24)23(9-13(22)2)16-6-4-5-15(20)7-16/h4-8,13H,9-11H2,1-3H3,(H,21,25)
• InChIKey: HKJKAHLYPQQHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.837214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3969038
• LogD (pH = 7.4): 2.5518274
• Log P: 2.554208
• 摩尔折射率: 100.1526 cm^3
• 极化性: 38.13006 Å^3
• 极化表面积: 52.65 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: 3.08
• LOG S: -4.45
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3