1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 410876
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C21H28N4O3/c1-15-10-18(11-16(2)21(15)28-3)20(27)17-6-4-8-24(12-17)19(26)7-5-9-25-14-22-13-23-25/h10-11,13-14,17H,4-9,12H2,1-3H3
• InChIKey: NUUAFRXXQIZVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.63172
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2108364
• LogD (pH = 7.4): 2.2110786
• Log P: 2.2110817
• 摩尔折射率: 119.8807 cm^3
• 极化性: 40.859715 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.32
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6