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

• ChemBase编号: 497569
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nnc(o1)CC)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H25N5O/c1-3-15-18-19-16(22-15)12-21-10-5-4-6-13(21)7-8-14-17-9-11-20(14)2/h9,11,13H,3-8,10,12H2,1-2H3
• InChIKey: SXPTYOOPKWKPCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.877219
• LogD (pH = 7.4): 0.55438614
• Log P: 1.1315022
• 摩尔折射率: 86.9786 cm^3
• 极化性: 32.670116 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.45
• LOG S: -1.64
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6