N-cyclopropyl-3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 570870
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(oc(nn1)CCC)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C16H26N4O2/c1-2-3-15-18-19-16(22-15)20-10-8-12(9-11-20)4-7-14(21)17-13-5-6-13/h12-13H,2-11H2,1H3,(H,17,21)
• InChIKey: TZMIMGHLQUGZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.986681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6037269
• LogD (pH = 7.4): 1.6037275
• Log P: 1.6037275
• 摩尔折射率: 86.0422 cm^3
• 极化性: 32.06413 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7