1-{[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 588318
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc(on1)CN1CC(CN2C(=O)CCC2)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C25H34N4O2/c1-19-8-10-21(11-9-19)25(12-2-3-13-25)24-26-22(31-27-24)18-28-14-4-6-20(16-28)17-29-15-5-7-23(29)30/h8-11,20H,2-7,12-18H2,1H3
• InChIKey: PRVUFCHCUKPPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-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): 2.8275712
• LogD (pH = 7.4): 4.097337
• Log P: 4.20844
• 摩尔折射率: 133.2378 cm^3
• 极化性: 46.72184 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6