3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)piperidin-4-yl]propanamide

• ChemBase编号: 502810
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nnc(o1)CCC(=O)NC1CCN(c2cc(ccc2)C)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NC1CCN(CC1)c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-18-7-6-10-21(17-18)29-15-13-20(14-16-29)26-22(30)11-12-23-27-28-25(32-23)24(31-2)19-8-4-3-5-9-19/h3-10,17,20,24H,11-16H2,1-2H3,(H,26,30)
• InChIKey: XDVBAGAHSDUUCE-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}-N-[1-(3-methylphenyl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)piperidin-4-yl]propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(3-methylphenyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.200871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3504453
• LogD (pH = 7.4): 2.631006
• Log P: 2.6360667
• 摩尔折射率: 125.2793 cm^3
• 极化性: 47.108128 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.89
• LOG S: -6.29
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7