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

• ChemBase编号: 438411
• 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)C1CCN(C(=O)C2(OCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-20(11-5-6-14-27-20)18(25)23-12-9-15(10-13-23)17-21-22-19(26)24(17)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,22,26)
• InChIKey: WMFYBCFHRVYFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3562334
• LogD (pH = 7.4): 2.3539178
• Log P: 2.356263
• 摩尔折射率: 100.8914 cm^3
• 极化性: 38.90386 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3