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

• ChemBase编号: 644253
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)19-11-10-18(20(26)23-19)21(27)24-12-13-25(22(3,4)14-24)16-6-8-17(28-5)9-7-16/h6-11,15H,12-14H2,1-5H3,(H,23,26)
• InChIKey: ARSPHEWJMITPDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5980468
• LogD (pH = 7.4): 2.6114311
• Log P: 2.6118026
• 摩尔折射率: 112.6187 cm^3
• 极化性: 42.085503 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.73
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4