1-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 576899
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2c(c3ncn[nH]3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N6O2/c28-20(16-6-2-1-5-15(16)19-22-13-23-25-19)26-11-9-14(10-12-26)27-18-8-4-3-7-17(18)24-21(27)29/h1-8,13-14H,9-12H2,(H,24,29)(H,22,23,25)
• InChIKey: GZJWEPYMFDGNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 8.120829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9396334
• LogD (pH = 7.4): 1.867118
• Log P: 1.9407183
• 摩尔折射率: 121.4666 cm^3
• 极化性: 40.871693 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.13
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3