3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 489811
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-18-7-6-10-21(17-18)31-20-13-15-28(16-14-20)23(29)12-11-22-26-27-25(32-22)24(30-2)19-8-4-3-5-9-19/h3-10,17,20,24H,11-16H2,1-2H3
• InChIKey: VAOCMKAAMKTEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5940275
• LogD (pH = 7.4): 2.5940278
• Log P: 2.5940278
• 摩尔折射率: 122.2106 cm^3
• 极化性: 46.649788 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -5.12
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7