2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 476190
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C19H23FN4O3/c1-12-21-13(2)24(22-12)11-18(25)23-8-4-5-15(10-23)19(26)14-6-7-17(27-3)16(20)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3
• InChIKey: NAUJSWFEZUDKKF-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-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.35366
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3820821
• LogD (pH = 7.4): 1.382873
• Log P: 1.3828832
• 摩尔折射率: 109.6254 cm^3
• 极化性: 36.905365 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: 2.27
• LOG S: -3.09
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4