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

• ChemBase编号: 450720
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c(noc1CN1CC(OCc2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-28-23(27)19-11-9-18(10-12-19)22-24-21(30-25-22)15-26-13-5-8-20(14-26)29-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
• InChIKey: RBBPOUPXKMMYKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7020597
• LogD (pH = 7.4): 4.156034
• Log P: 4.3453712
• 摩尔折射率: 124.8475 cm^3
• 极化性: 44.10652 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.04
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7