1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 406653
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(CN2C(c3cc(OC)ccc3)CCCC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N2O2/c1-13-17(14(2)22-19-13)12-20-10-5-4-9-18(20)15-7-6-8-16(11-15)21-3/h6-8,11,18H,4-5,9-10,12H2,1-3H3
• InChIKey: YQYWMWAPOVWJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methoxyphenyl)piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4616941
• LogD (pH = 7.4): 2.2357807
• Log P: 3.0870545
• 摩尔折射率: 88.6719 cm^3
• 极化性: 33.78657 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: 2.88
• LOG S: -2.84
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4