1-(cyclohexylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 670569
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2nnc(o2)CC)C1)CC1CCCCC1
• Canonical SMILES: CCc1nnc(o1)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-15-20-21-16(25-15)10-19-18(24)14-8-9-17(23)22(12-14)11-13-6-4-3-5-7-13/h13-14H,2-12H2,1H3,(H,19,24)
• InChIKey: VMBUTQHYZGKSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.790518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60098374
• LogD (pH = 7.4): 0.6009824
• Log P: 0.600984
• 摩尔折射率: 94.2382 cm^3
• 极化性: 35.839203 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.92
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6