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

• ChemBase编号: 701079
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H24N4O3/c1-13-7-16(8-14(2)19(13)26-3)18(25)15-5-4-6-22(9-15)17(24)10-23-12-20-11-21-23/h7-8,11-12,15H,4-6,9-10H2,1-3H3
• InChIKey: CIMUGFIWBPOEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]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): 1.6852031
• LogD (pH = 7.4): 1.6854051
• Log P: 1.6854078
• 摩尔折射率: 110.4263 cm^3
• 极化性: 37.186684 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: 2.75
• LOG S: -2.47
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4