2-methyl-6-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 583078
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C20H29N3O4/c1-15-12-17(24)13-18(27-15)20(26)23-7-3-4-16(14-23)5-6-19(25)22-10-8-21(2)9-11-22/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: XLMBZJKZVDVCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2319543
• LogD (pH = 7.4): 0.17023148
• Log P: 0.3330519
• 摩尔折射率: 105.8222 cm^3
• 极化性: 39.631668 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.15
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4