1-(4-benzylpiperidin-1-yl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 451392
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1c(oc(n1)CCC(=O)N1CCC(Cc2ccccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c27-22(12-11-21-24-25-23(28-21)20-9-5-2-6-10-20)26-15-13-19(14-16-26)17-18-7-3-1-4-8-18/h1,3-4,7-8,19-20H,2,5-6,9-17H2
• InChIKey: VVVAIHRPYJAAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 4-benzyl-1-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4953473
• LogD (pH = 7.4): 3.4953473
• Log P: 3.4953473
• 摩尔折射率: 110.9627 cm^3
• 极化性: 42.247593 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -5.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6