6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 793090
• 分子式: C31H37N3O3
• 平均质量: 499.64378
• 单一同位素质量: 499.28349206
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C31H37N3O3/c1-23-9-6-7-13-27(23)32-16-18-33(19-17-32)31(36)30-28(15-14-25-10-4-3-5-11-25)34(24(2)21-29(30)35)22-26-12-8-20-37-26/h3-7,9-11,13,21,26H,8,12,14-20,22H2,1-2H3
• InChIKey: GGVXVXQBCTZYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridin-4-one
• 别名: 6-methyl-3-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0540333
• LogD (pH = 7.4): 5.0596704
• Log P: 5.059743
• 摩尔折射率: 151.3037 cm^3
• 极化性: 56.344254 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -6.6
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7