1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 332629
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C2CN(Cc3nnc(o3)CC)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H25N5O2/c1-3-14-18-19-15(23-14)12-20-7-4-5-13(11-20)16-17-6-8-21(16)9-10-22-2/h6,8,13H,3-5,7,9-12H2,1-2H3
• InChIKey: MHPBXHRFXZBEES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9692291
• LogD (pH = 7.4): 0.07221584
• Log P: 0.39975423
• 摩尔折射率: 88.8988 cm^3
• 极化性: 33.38392 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.31
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7