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

• ChemBase编号: 725886
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H24N2O2S/c1-15-18(22-21(25-15)20-10-6-12-26-20)14-23-11-4-3-9-19(23)16-7-5-8-17(13-16)24-2/h5-8,10,12-13,19H,3-4,9,11,14H2,1-2H3
• InChIKey: MZOJKKOVIFIUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-(3-methoxyphenyl)-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): 2.5235426
• LogD (pH = 7.4): 4.116468
• Log P: 4.4164205
• 摩尔折射率: 114.8171 cm^3
• 极化性: 40.97504 Å^3
• 极化表面积: 38.5 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: 4.97
• LOG S: -3.96
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4