1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 505626
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nnc(o1)CC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-17-19-20-18(23-17)13-21-10-6-9-15(12-21)16(22)11-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
• InChIKey: XJQUHVRLEFSVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401809
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1111453
• LogD (pH = 7.4): 2.1299226
• Log P: 2.1858327
• 摩尔折射率: 90.4218 cm^3
• 极化性: 34.234295 Å^3
• 极化表面积: 59.23 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: 2.53
• LOG S: -2.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6