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

• ChemBase编号: 411891
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c(onc1CC1CC1)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H26N4O2/c22-17-2-1-7-21(17)11-14-5-8-20(9-6-14)12-16-18-15(19-23-16)10-13-3-4-13/h13-14H,1-12H2
• InChIKey: MSEYPSAIWMIAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): -0.07743241
• LogD (pH = 7.4): 1.1644684
• Log P: 1.2672836
• 摩尔折射率: 88.5781 cm^3
• 极化性: 33.554474 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: 0.66
• LOG S: -0.78
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6