4-benzyl-3-[1-(2-hydroxypyridine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 581005
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nccc2)O)CC1)Cc1ccccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-18-16(7-4-10-21-18)19(27)24-11-8-15(9-12-24)17-22-23-20(28)25(17)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H,21,26)(H,23,28)
• InChIKey: DGJISNCIDCNMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(2-hydroxypyridine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(2-hydroxypyridine-3-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(2-hydroxypyridin-3-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.89407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6791694
• LogD (pH = 7.4): 2.6778545
• Log P: 2.6792052
• 摩尔折射率: 103.4804 cm^3
• 极化性: 38.849674 Å^3
• 极化表面积: 98.13 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: -1.09
• LOG S: -2.35
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4