3-(3,4-dimethoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 484355
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-28-19-11-10-17(13-20(19)29-2)22(27)18-9-6-12-26(14-18)15-21-24-23(25-30-21)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
• InChIKey: SPYWHPQBXWSFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (3,4-dimethoxyphenyl){1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.538565
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4296691
• LogD (pH = 7.4): 3.604988
• Log P: 3.6905713
• 摩尔折射率: 124.9263 cm^3
• 极化性: 44.084873 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.84
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5