1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 507968
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)nonc1C
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H24F2N4O2/c1-13-19(24-28-23-13)20(27)26-10-7-15(12-26)14-5-8-25(9-6-14)11-16-3-2-4-17(21)18(16)22/h2-4,14-15H,5-12H2,1H3
• InChIKey: OKWFYHYFHLLECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06177701
• LogD (pH = 7.4): 1.6473823
• Log P: 2.1326427
• 摩尔折射率: 102.2524 cm^3
• 极化性: 37.574802 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.57
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4