1-[3-(benzyloxy)piperidin-1-yl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 610362
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1c(oc(n1)CCC(=O)N1CC(OCc2ccccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C23H31N3O3/c27-22(14-13-21-24-25-23(29-21)19-10-5-2-6-11-19)26-15-7-12-20(16-26)28-17-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2
• InChIKey: MBTTYNVUFDZFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)piperidin-1-yl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)piperidin-1-yl]-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 3-(benzyloxy)-1-[3-(5-cyclohexyl-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): 2.9226515
• LogD (pH = 7.4): 2.9226515
• Log P: 2.9226515
• 摩尔折射率: 112.4434 cm^3
• 极化性: 43.019688 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -5.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7