3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 684270
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15-13-19(20(26)23(5)16(15)2)21(27)24-11-12-25(22(3,4)14-24)17-7-9-18(28-6)10-8-17/h7-10,13H,11-12,14H2,1-6H3
• InChIKey: OCYJDNAWLKKKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1,5,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1775904
• LogD (pH = 7.4): 2.1911688
• Log P: 2.1913447
• 摩尔折射率: 112.8018 cm^3
• 极化性: 42.085503 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.09
• LOG S: -3.78
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3