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

• ChemBase编号: 620059
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1c(noc1C)CC1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-11-14(23-10-17-11)3-4-16(21)20-7-5-13(6-8-20)9-15-18-12(2)22-19-15/h10,13H,3-9H2,1-2H3
• InChIKey: YAYCBUIVMBEWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5970238
• LogD (pH = 7.4): 1.5973991
• Log P: 1.5974039
• 摩尔折射率: 89.3727 cm^3
• 极化性: 33.378838 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.45
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5