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

• ChemBase编号: 473792
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(nc(c(o1)C)CN1CCC(CCN2C(=O)CCC2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)CCN1CCCC1=O)C
• InChI: InChI=1S/C22H27F2N3O2/c1-15-20(25-22(29-15)18-5-4-17(23)13-19(18)24)14-26-10-6-16(7-11-26)8-12-27-9-2-3-21(27)28/h4-5,13,16H,2-3,6-12,14H2,1H3
• InChIKey: VTHURQXMHHEEST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30618885
• LogD (pH = 7.4): 2.0682096
• Log P: 2.7556605
• 摩尔折射率: 117.5856 cm^3
• 极化性: 41.082508 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6