4,6-dimethyl-5-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 451437
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C21H32N4O3/c1-15-13-18(26)22-16(2)20(15)21(28)25-8-4-5-17(14-25)6-7-19(27)24-11-9-23(3)10-12-24/h13,17H,4-12,14H2,1-3H3,(H,22,26)
• InChIKey: LICOFAUFDOHUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-5-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-5-({3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.021464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7554843
• LogD (pH = 7.4): -0.35338742
• Log P: -0.1904771
• 摩尔折射率: 110.9079 cm^3
• 极化性: 41.902695 Å^3
• 极化表面积: 72.96 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: 0.23
• LOG S: -3.54
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4