1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenyl)piperidine

• ChemBase编号: 672301
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: n1c(oc(c1CN1CC(c2cc(ccc2)C)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O4/c1-16-6-4-7-18(10-16)19-8-5-9-27(13-19)14-21-17(2)31-25(26-21)20-11-22(28-3)24-23(12-20)29-15-30-24/h4,6-7,10-12,19H,5,8-9,13-15H2,1-3H3
• InChIKey: UBTOTVUWIBEOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenyl)piperidine
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5617929
• LogD (pH = 7.4): 3.3002818
• Log P: 4.4904637
• 摩尔折射率: 129.0191 cm^3
• 极化性: 46.455177 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.61
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4