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

• ChemBase编号: 519764
• 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)CN1C(c2cc(OC)ccc2)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-15-20(26-24(31-15)18-11-22-23(12-19(18)25)30-14-29-22)13-27-9-4-3-8-21(27)16-6-5-7-17(10-16)28-2/h5-7,10-12,21H,3-4,8-9,13-14H2,1-2H3
• InChIKey: HVTRCFBHQZGFCT-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}-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-methoxyphenyl)piperidine
• 别名: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7551703
• LogD (pH = 7.4): 4.43817
• Log P: 4.8665504
• 摩尔折射率: 128.4989 cm^3
• 极化性: 46.653465 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: 4.97
• LOG S: -3.35
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4