5-methoxy-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 424604
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H21N3O4/c1-12-5-3-7-14-18(12)22-19(21-14)13-6-4-8-23(10-13)20(25)16-9-15(24)17(26-2)11-27-16/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3,(H,21,22)
• InChIKey: WLRJXKSBKFDCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7318429
• LogD (pH = 7.4): 2.0667667
• Log P: 2.0735726
• 摩尔折射率: 101.6096 cm^3
• 极化性: 39.233524 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 3