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

• ChemBase编号: 534397
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(noc1C)CC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C15H21N3OS/c1-11-5-8-20-14(11)10-18-6-3-13(4-7-18)9-15-16-12(2)19-17-15/h5,8,13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: XXKMBSOWCPNSGX-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-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.092613906
• LogD (pH = 7.4): 1.4862348
• Log P: 3.2660787
• 摩尔折射率: 82.5843 cm^3
• 极化性: 30.822695 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.21
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4