4-benzyl-1-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 618001
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=O)n(nc1C1CCN(CC2COCC2)CC1)C)Cc1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)Cc1ccccc1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H28N4O2/c1-22-20(25)24(14-16-5-3-2-4-6-16)19(21-22)18-7-10-23(11-8-18)13-17-9-12-26-15-17/h2-6,17-18H,7-15H2,1H3
• InChIKey: ZYSOUFSVUDTIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-[1-(tetrahydrofuran-3-ylmethyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2979124
• LogD (pH = 7.4): -0.12095113
• Log P: 2.1173675
• 摩尔折射率: 101.8916 cm^3
• 极化性: 39.21229 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.41
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5