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

• ChemBase编号: 328912
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CC1CCN(CC1)C(C)C)CN1CCOCC1
• Canonical SMILES: CC(N1CCC(CC1)Cc1onc(n1)CN1CCOCC1)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)20-5-3-14(4-6-20)11-16-17-15(18-22-16)12-19-7-9-21-10-8-19/h13-14H,3-12H2,1-2H3
• InChIKey: RZGBBNNBXPAAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9176981
• LogD (pH = 7.4): -0.3527291
• Log P: 1.4873841
• 摩尔折射率: 87.7115 cm^3
• 极化性: 33.43568 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: 1.45
• LOG S: -1.68
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5