3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylpiperidine

• ChemBase编号: 761888
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1c(onc1CCOC)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O4/c1-20(11-15-4-5-16-17(10-15)26-14-25-16)7-3-8-23(13-20)12-19-21-18(22-27-19)6-9-24-2/h4-5,10H,3,6-9,11-14H2,1-2H3
• InChIKey: FSGDRFYGEGEEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4343022
• LogD (pH = 7.4): 2.9838874
• Log P: 3.2400656
• 摩尔折射率: 101.7956 cm^3
• 极化性: 39.11123 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.81
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7