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

• ChemBase编号: 556892
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCOCC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O5/c1-28-21(27)17-4-2-15(3-5-17)19-22-18(30-23-19)14-24-8-6-16(7-9-24)20(26)25-10-12-29-13-11-25/h2-5,16H,6-14H2,1H3
• InChIKey: UBFPBOGRQNZZID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.02291986
• LogD (pH = 7.4): 1.5266272
• Log P: 1.7474828
• 摩尔折射率: 121.0522 cm^3
• 极化性: 42.414223 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.2
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 5