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

• ChemBase编号: 335811
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nnc(o1)CN1C(CCc2sccc2)CCCC1)C1CC1
• Canonical SMILES: C1CCN(C(C1)CCc1cccs1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H23N3OS/c1-2-10-20(12-16-18-19-17(21-16)13-6-7-13)14(4-1)8-9-15-5-3-11-22-15/h3,5,11,13-14H,1-2,4,6-10,12H2
• InChIKey: QHOGGPYRCCJNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0802389
• LogD (pH = 7.4): 2.7494955
• Log P: 3.1528273
• 摩尔折射率: 89.5179 cm^3
• 极化性: 33.854427 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.22
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6