1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 692561
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: c1(CN2C(c3noc(c3)C)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1c1noc(c1)C)F)F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-9-14(20-23-11)15-5-3-4-8-21(15)10-12-16(22-2)7-6-13(18)17(12)19/h6-7,9,15H,3-5,8,10H2,1-2H3
• InChIKey: ZGCOONIZYUQSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1271043
• LogD (pH = 7.4): 3.4680917
• Log P: 3.4747493
• 摩尔折射率: 84.0661 cm^3
• 极化性: 31.42406 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: 2.56
• LOG S: -2.73
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4