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

• ChemBase编号: 338987
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: n1c(oc(c1CN1CC(OCc2ccccc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1cccs1
• InChI: InChI=1S/C21H24N2O2S/c1-16-19(22-21(25-16)20-10-6-12-26-20)14-23-11-5-9-18(13-23)24-15-17-7-3-2-4-8-17/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3
• InChIKey: PFUZYBKDIXMVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[5-methyl-2-(2-thienyl)-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): 2.2554617
• LogD (pH = 7.4): 3.8152885
• Log P: 4.0825477
• 摩尔折射率: 114.7964 cm^3
• 极化性: 40.99085 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.6
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6