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

• ChemBase编号: 397695
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cc(O)ccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N4O2/c1-2-21-16(18-19-17(21)23)11-13-6-8-20(9-7-13)12-14-4-3-5-15(22)10-14/h3-5,10,13,22H,2,6-9,11-12H2,1H3,(H,19,23)
• InChIKey: VGTDEQPDQYAFGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7979549
• LogD (pH = 7.4): 0.9383938
• Log P: 1.8233285
• 摩尔折射率: 89.7058 cm^3
• 极化性: 34.330418 Å^3
• 极化表面积: 68.17 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.5
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5