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

• ChemBase编号: 426855
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c12c(non1)ccc(c2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H23N3O4/c1-26-19-8-6-15(11-20(19)27-2)21(25)16-4-3-9-24(13-16)12-14-5-7-17-18(10-14)23-28-22-17/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3
• InChIKey: ZRBRKQCUIBAZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540422
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.662579
• LogD (pH = 7.4): 2.3917096
• Log P: 2.93258
• 摩尔折射率: 105.6489 cm^3
• 极化性: 41.33773 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -1.78
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4