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

• ChemBase编号: 677469
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2onc(c2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H23N5O3/c1-14-11-17(28-23-14)12-18(26)24-9-7-16(8-10-24)19-21-22-20(27)25(19)13-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,22,27)
• InChIKey: TUQSKZWTECCOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3520586
• LogD (pH = 7.4): 1.3517479
• Log P: 1.3520675
• 摩尔折射率: 103.3053 cm^3
• 极化性: 38.94756 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.32
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5