3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 755001
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cc(O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-23-21(27)25(18-9-3-2-4-10-18)20(22-23)17-8-6-12-24(15-17)14-16-7-5-11-19(26)13-16/h2-5,7,9-11,13,17,26H,6,8,12,14-15H2,1H3
• InChIKey: NNXBCSLFBHOHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(3-hydroxybenzyl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.423301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6358942
• LogD (pH = 7.4): 3.260455
• Log P: 3.476349
• 摩尔折射率: 104.9024 cm^3
• 极化性: 40.22049 Å^3
• 极化表面积: 59.38 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.24
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4