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

• ChemBase编号: 433026
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(nc(c(o1)C)CN1CCC(CN2C(=O)CCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-15-19(23-21(27-15)17-5-2-3-6-18(17)22)14-24-11-8-16(9-12-24)13-25-10-4-7-20(25)26/h2-3,5-6,16H,4,7-14H2,1H3
• InChIKey: AXSFEBOTZISIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50192386
• LogD (pH = 7.4): 2.2143128
• Log P: 2.7076862
• 摩尔折射率: 117.2796 cm^3
• 极化性: 41.764843 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5