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

• ChemBase编号: 328947
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-13-9-18(10-14(2)21(13)28-5)20(27)17-7-6-8-24(11-17)19(26)12-25-16(4)22-15(3)23-25/h9-10,17H,6-8,11-12H2,1-5H3
• InChIKey: SFNHSGULGCQFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.630953
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.234726
• LogD (pH = 7.4): 2.2355163
• Log P: 2.2355263
• 摩尔折射率: 119.4914 cm^3
• 极化性: 40.70381 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.83
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4