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

• ChemBase编号: 699060
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: n1nc(oc1CCC(=O)N1CCC(Oc2c(C)cccc2)CC1)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-21-9-5-7-13-24(21)32-23-17-19-30(20-18-23)27(31)16-15-26-29-28-25(33-26)14-8-6-12-22-10-3-2-4-11-22/h2-5,7,9-11,13,23H,6,8,12,14-20H2,1H3
• InChIKey: KGVBBDQGJVUAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-(2-methylphenoxy)-1-{3-[5-(4-phenylbutyl)-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): 3.9997656
• LogD (pH = 7.4): 3.9997656
• Log P: 3.9997656
• 摩尔折射率: 129.9242 cm^3
• 极化性: 49.489147 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -6.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10