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

• ChemBase编号: 591867
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2NC(=O)OC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1OCC(N1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H21N5O4/c24-16(14-11-27-18(26)19-14)22-8-6-13(7-9-22)15-20-21-17(25)23(15)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,19,26)(H,21,25)
• InChIKey: IKTPUVMQFRPBBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.475456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65624595
• LogD (pH = 7.4): 0.6559135
• Log P: 0.6562502
• 摩尔折射率: 94.8758 cm^3
• 极化性: 36.52167 Å^3
• 极化表面积: 103.34 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: -0.5
• LOG S: -2.79
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 4