1,4-dimethyl-4-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 342473
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1c(onc1Cc1cscc1)C1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C14H19N3OS/c1-14(4-6-17(2)7-5-14)13-15-12(16-18-13)9-11-3-8-19-10-11/h3,8,10H,4-7,9H2,1-2H3
• InChIKey: UGRPPIMSDMTNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-4-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1,4-dimethyl-4-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1,4-dimethyl-4-[3-(3-thienylmethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3654282
• LogD (pH = 7.4): 2.157127
• Log P: 3.0713573
• 摩尔折射率: 77.7942 cm^3
• 极化性: 29.065493 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.24
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3