5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 358236
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)19-6-4-10-26(16-19)22(28)18-8-9-21(27)23-15-18/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3,(H,23,27)
• InChIKey: RUHIZHZVKZSBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38865963
• LogD (pH = 7.4): 1.3265679
• Log P: 1.8281956
• 摩尔折射率: 112.4802 cm^3
• 极化性: 42.131012 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.78
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3