methyl 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzoate

• ChemBase编号: 537389
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H21N3O3/c1-20-8-6-12(7-9-20)10-15-18-16(23-19-15)13-4-3-5-14(11-13)17(21)22-2/h3-5,11-12H,6-10H2,1-2H3
• InChIKey: FUADIYHKSLSFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzoate
• IUPAC传统名: methyl 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzoate
• 别名: methyl 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14532633
• LogD (pH = 7.4): 1.5620419
• Log P: 3.0281425
• 摩尔折射率: 98.7268 cm^3
• 极化性: 33.750504 Å^3
• 极化表面积: 68.46 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: 3.08
• LOG S: -3.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5