N-(5-propyl-1,3,4-oxadiazol-2-yl)-1-(thian-4-yl)piperidin-4-amine

• ChemBase编号: 639689
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(oc(nn1)CCC)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCCc1nnc(o1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H26N4OS/c1-2-3-14-17-18-15(20-14)16-12-4-8-19(9-5-12)13-6-10-21-11-7-13/h12-13H,2-11H2,1H3,(H,16,18)
• InChIKey: LFVHQQVWDSISLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-propyl-1,3,4-oxadiazol-2-yl)-1-(thian-4-yl)piperidin-4-amine
• IUPAC传统名: N-(5-propyl-1,3,4-oxadiazol-2-yl)-1-(thian-4-yl)piperidin-4-amine
• 别名: N-(5-propyl-1,3,4-oxadiazol-2-yl)-1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.41186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.005325
• LogD (pH = 7.4): -0.482102
• Log P: 1.2593492
• 摩尔折射率: 90.2235 cm^3
• 极化性: 33.57421 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.46
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5