1-(1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 516705
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-24-19-6-3-2-5-18(19)23-22(24)20-9-8-17(28-20)15-25-13-10-16(11-14-25)26-12-4-7-21(26)27/h2-3,5-6,8-9,16H,4,7,10-15H2,1H3
• InChIKey: XDUZKSSWLSUOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6948947
• LogD (pH = 7.4): 1.0852275
• Log P: 1.9102982
• 摩尔折射率: 118.3955 cm^3
• 极化性: 43.2525 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4