6-ethyl-1,5-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 648792
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-6-19-16(3)13-18(21(26)23(19)5)22(27)25-12-11-24(14-17(25)4)20-10-8-7-9-15(20)2/h7-10,13,17H,6,11-12,14H2,1-5H3
• InChIKey: YGWUPRBWVRPYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0959277
• LogD (pH = 7.4): 3.1042757
• Log P: 3.1043832
• 摩尔折射率: 111.2656 cm^3
• 极化性: 41.33358 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.22
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3