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

• ChemBase编号: 374046
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1ccccc1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-2-4-15(5-3-1)18-19-17(23-20-18)14-21-8-6-16(7-9-21)22-10-12-24-13-11-22/h1-5,16H,6-14H2
• InChIKey: PBTVRTHJQSXHNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0461411
• LogD (pH = 7.4): 0.9240941
• Log P: 2.5930593
• 摩尔折射率: 110.7661 cm^3
• 极化性: 38.789097 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4