4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 571968
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(noc1C)CC1CCN(Cc2sc(cc2)C2OCCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H27N3O2S/c1-14-20-19(21-24-14)12-15-7-9-22(10-8-15)13-16-5-6-18(25-16)17-4-2-3-11-23-17/h5-6,15,17H,2-4,7-13H2,1H3
• InChIKey: FXKLVIIAYPEWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74588525
• LogD (pH = 7.4): 2.530768
• Log P: 3.6079392
• 摩尔折射率: 100.7065 cm^3
• 极化性: 38.24182 Å^3
• 极化表面积: 51.39 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: 2.27
• LOG S: -2.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5