1-[2-(methoxymethyl)piperidin-1-yl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 476151
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-30-18-22-9-5-6-16-28(22)25(29)15-14-23-26-27-24(31-23)17-19-10-12-21(13-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3
• InChIKey: WXEDNVQTTOOLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methoxymethyl)piperidin-1-yl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(methoxymethyl)piperidin-1-yl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.01081
• LogD (pH = 7.4): 3.0108101
• Log P: 3.0108101
• 摩尔折射率: 121.0877 cm^3
• 极化性: 47.320522 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -5.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7