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

• ChemBase编号: 370858
• 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(OCCC2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-20(10-5-13-27-20)18(25)23-11-8-16(9-12-23)17-21-22-19(26)24(17)14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,26)
• InChIKey: OHAAYDKADQRQCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.978205
• LogD (pH = 7.4): 1.9778895
• Log P: 1.978209
• 摩尔折射率: 101.1254 cm^3
• 极化性: 38.917953 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: 0.22
• LOG S: -3.4
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4