5-methoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 635822
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H29N3O4/c1-14(21-10-8-20(2)9-11-21)15-4-6-22(7-5-15)19(24)17-12-16(23)18(25-3)13-26-17/h12-15H,4-11H2,1-3H3
• InChIKey: SQOYHKPATZDWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}pyran-4-one
• 别名: 5-methoxy-2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.554147
• LogD (pH = 7.4): -0.8493465
• Log P: 0.4763201
• 摩尔折射率: 102.313 cm^3
• 极化性: 38.791542 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.36
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4