1-{3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 666223
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O3/c1-17-6-5-7-21(27)24(17)13-12-20(26)23-14-15-25(22(2,3)16-23)18-8-10-19(28-4)11-9-18/h5-11H,12-16H2,1-4H3
• InChIKey: YKOVXCDYKBDRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0619254
• LogD (pH = 7.4): 2.0755599
• Log P: 2.0757365
• 摩尔折射率: 113.2295 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5