1-[(2,3-difluorophenyl)methyl]-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 735262
• 分子式: C21H28F2N4O
• 平均质量: 390.4700264
• 单一同位素质量: 390.22311798
• SMILES: n1c(noc1C(C)C)N1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H28F2N4O/c1-14(2)20-24-21(25-28-20)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(22)19(17)23/h3-5,14-16H,6-13H2,1-2H3
• InChIKey: OXFWNNHQCAQTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.365606
• LogD (pH = 7.4): 4.0747666
• Log P: 4.560027
• 摩尔折射率: 107.4233 cm^3
• 极化性: 39.46028 Å^3
• 极化表面积: 45.4 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: 2.57
• LOG S: -3.23
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5