1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine

• ChemBase编号: 451641
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(C)cccc2)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Oc1ccccc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-15-5-3-4-6-21(15)31-17-7-9-27(10-8-17)13-20-16(2)30-24(26-20)18-11-22-23(12-19(18)25)29-14-28-22/h3-6,11-12,17H,7-10,13-14H2,1-2H3
• InChIKey: LQXUMQZMWRYEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine
• 别名: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6785123
• LogD (pH = 7.4): 4.2635694
• Log P: 4.5552483
• 摩尔折射率: 128.6363 cm^3
• 极化性: 46.583134 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: 4.53
• LOG S: -4.56
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5