1-methyl-4-{[5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 497116
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C20H25N3O2/c1-12-5-6-16-14(3)19(24-18(16)13(12)2)20-21-17(22-25-20)11-15-7-9-23(4)10-8-15/h5-6,15H,7-11H2,1-4H3
• InChIKey: NPOWAQLVAIWOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[5-(3,6,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4543724
• LogD (pH = 7.4): 3.1639292
• Log P: 4.6229873
• 摩尔折射率: 110.5437 cm^3
• 极化性: 39.024162 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.33
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3