3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 553953
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nonc1C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1nonc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-13-15(20-24-19-13)10-21-7-3-6-18(2,11-21)9-14-4-5-16-17(8-14)23-12-22-16/h4-5,8H,3,6-7,9-12H2,1-2H3
• InChIKey: JMRVUPSLANUQNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.506547
• LogD (pH = 7.4): 2.1494248
• Log P: 2.5112758
• 摩尔折射率: 90.5152 cm^3
• 极化性: 34.728657 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.11
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4