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

• ChemBase编号: 369211
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3
• InChIKey: FFFKBYQHHULZAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8819826
• LogD (pH = 7.4): 2.591142
• Log P: 3.0764024
• 摩尔折射率: 107.6734 cm^3
• 极化性: 40.220894 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: 2.69
• LOG S: -4.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4