4-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 336142
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C21H32N4O3/c1-3-23-10-12-24(13-11-23)20(27)5-4-17-6-8-25(9-7-17)21(28)18-14-16(2)22-19(26)15-18/h14-15,17H,3-13H2,1-2H3,(H,22,26)
• InChIKey: VTJKPMMKIZYAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9824797
• LogD (pH = 7.4): -0.422539
• Log P: -0.15498416
• 摩尔折射率: 111.4515 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.34
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5