5-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 363722
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(non1)ccc(c2)CN1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H23N3O3/c1-14-10-17(26-2)6-7-18(14)21(25)16-4-3-9-24(13-16)12-15-5-8-19-20(11-15)23-27-22-19/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3
• InChIKey: LZVSSDAFJLVGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 5-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• 别名: [1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.779984
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2635827
• LogD (pH = 7.4): 3.007988
• Log P: 3.6036725
• 摩尔折射率: 104.2269 cm^3
• 极化性: 40.58419 Å^3
• 极化表面积: 68.46 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: 4.47
• LOG S: -2.31
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4