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

• ChemBase编号: 635162
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)c1ccccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-16-12-20(13-17(2)23(16)29-3)22(28)19-10-7-11-27(14-19)15-21-25-24(26-30-21)18-8-5-4-6-9-18/h4-6,8-9,12-13,19H,7,10-11,14-15H2,1-3H3
• InChIKey: DHNCQLYZUBOMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.729965
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4951267
• LogD (pH = 7.4): 4.7727118
• Log P: 4.886269
• 摩尔折射率: 128.5455 cm^3
• 极化性: 45.095768 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.14
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5