4,4-difluoro-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 329950
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(F)F)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C21H22F2N2O2/c1-14-18(13-25-11-9-21(22,23)10-12-25)24-20(27-14)17-7-8-19(26-2)16-6-4-3-5-15(16)17/h3-8H,9-13H2,1-2H3
• InChIKey: MROQIWYRAFRCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.399645
• LogD (pH = 7.4): 3.8661516
• Log P: 4.063867
• 摩尔折射率: 109.5552 cm^3
• 极化性: 39.584854 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.96
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4