3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 343196
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)10-17(24)8-5-9-22(11-17)16(23)14-7-4-3-6-13(14)15-18-12-19-20-15/h3-4,6-7,12,24H,5,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: ADGDDULYILAPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 8.599545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.497389
• LogD (pH = 7.4): -0.85216206
• Log P: 0.08054445
• 摩尔折射率: 104.6146 cm^3
• 极化性: 35.518738 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.1
• LOG S: -1.97
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4