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

• ChemBase编号: 538085
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C19H26N2O2/c1-14-7-6-8-16(11-14)19-20-18(15(2)23-19)12-21-10-5-4-9-17(21)13-22-3/h6-8,11,17H,4-5,9-10,12-13H2,1-3H3
• InChIKey: FTZCNBHJIYSKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(methoxymethyl)-1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-(methoxymethyl)-1-{[5-methyl-2-(3-methylphenyl)-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): 1.1123217
• LogD (pH = 7.4): 2.8712873
• Log P: 3.5389166
• 摩尔折射率: 102.9361 cm^3
• 极化性: 36.339733 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: 3.65
• LOG S: -3.21
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4