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

• ChemBase编号: 533565
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(nc(no1)Cc1cscc1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1c1onc(n1)Cc1cscc1
• InChI: InChI=1S/C13H17N3OS/c1-16-6-3-2-4-11(16)13-14-12(15-17-13)8-10-5-7-18-9-10/h5,7,9,11H,2-4,6,8H2,1H3
• InChIKey: IFAKNBQRWITBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-methyl-2-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-methyl-2-[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): 1.3808159
• LogD (pH = 7.4): 2.7641518
• Log P: 2.9176457
• 摩尔折射率: 72.8832 cm^3
• 极化性: 27.305487 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: 2.0
• LOG S: -1.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3