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

• ChemBase编号: 792360
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2OCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C1CCCCO1
• InChI: InChI=1S/C20H26N4O3/c25-19(17-8-4-5-13-27-17)23-11-9-15(10-12-23)14-18-21-22-20(26)24(18)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14H2,(H,22,26)
• InChIKey: AKYJXZXIGMOLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1120696
• LogD (pH = 7.4): 2.1097956
• Log P: 2.1120987
• 摩尔折射率: 100.7532 cm^3
• 极化性: 38.90389 Å^3
• 极化表面积: 74.24 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: 2.42
• LOG S: -3.96
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4