1-[(1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 538184
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H32N4O3/c1-22-11-13-23(14-12-22)16-18-4-5-19(28-18)21(27)24-9-6-17(7-10-24)15-25-8-2-3-20(25)26/h4-5,17H,2-3,6-16H2,1H3
• InChIKey: LQTBGGRDIIIFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{5-[(4-methyl-1-piperazinyl)methyl]-2-furoyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2127192
• LogD (pH = 7.4): -0.50362486
• Log P: -0.018693468
• 摩尔折射率: 109.2266 cm^3
• 极化性: 41.587627 Å^3
• 极化表面积: 60.24 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: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.71
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 5