1-methyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 773045
• 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(cc1)C(C)C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)20-9-8-19(21(26)23(20)4)22(27)25-12-10-24(11-13-25)15-18-7-5-6-17(3)14-18/h5-9,14,16H,10-13,15H2,1-4H3
• InChIKey: ZYRAEEGMDCGTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[4-(3-methylbenzyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9685142
• LogD (pH = 7.4): 2.4412231
• Log P: 2.6427727
• 摩尔折射率: 111.1505 cm^3
• 极化性: 41.719845 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4