1-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 713351
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(C2N(C(=O)CCc3nnc(o3)CCCc3ccccc3)CCCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-27-17-15-24-23(27)19-11-5-6-16-28(19)22(29)14-13-21-26-25-20(30-21)12-7-10-18-8-3-2-4-9-18/h2-4,8-9,15,17,19H,5-7,10-14,16H2,1H3
• InChIKey: DUMLXGIMMSTCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-{3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8475543
• LogD (pH = 7.4): 2.3398278
• Log P: 2.3547325
• 摩尔折射率: 115.9762 cm^3
• 极化性: 43.786697 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -5.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8