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

• ChemBase编号: 581255
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-10-20-17(14(2)19(13)24)11-21-7-8-22(18(23)12-21)15-5-4-6-16(9-15)25-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,24)
• InChIKey: ZQGWTTMTHRZKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.276141
• LogD (pH = 7.4): 1.3745068
• Log P: 1.375917
• 摩尔折射率: 97.3922 cm^3
• 极化性: 36.937294 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4