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

• ChemBase编号: 842114
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1c1ccccc1)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-6-16(7-3-1)19-20-18(21-25-19)15-23-9-5-4-8-17(23)14-22-10-12-24-13-11-22/h1-3,6-7,17H,4-5,8-15H2
• InChIKey: JCXHULYWQPIKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84361476
• LogD (pH = 7.4): 2.475671
• Log P: 2.8116417
• 摩尔折射率: 108.7349 cm^3
• 极化性: 38.25885 Å^3
• 极化表面积: 54.63 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: 2.73
• LOG S: -3.02
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5