3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 394601
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-15(2)19-6-5-18(20(26)22-19)21(27)25-9-7-17(8-10-25)16(3)24-13-11-23(4)12-14-24/h5-6,15-17H,7-14H2,1-4H3,(H,22,26)
• InChIKey: IGRCAOPVMSQGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-isopropyl-3-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.711967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.249178
• LogD (pH = 7.4): -0.8343999
• Log P: 0.9323576
• 摩尔折射率: 111.2879 cm^3
• 极化性: 42.207623 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4