3-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 399666
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc3c(occ3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc3c(c2)cco3)nn(c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-3-24-19(21-22(2)20(24)25)13-15-6-9-23(10-7-15)14-16-4-5-18-17(12-16)8-11-26-18/h4-5,8,11-12,15H,3,6-7,9-10,13-14H2,1-2H3
• InChIKey: IXFBKGSNMYZKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2904286
• LogD (pH = 7.4): 1.3814133
• Log P: 2.8031254
• 摩尔折射率: 101.4627 cm^3
• 极化性: 39.940678 Å^3
• 极化表面积: 52.29 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: 3.27
• LOG S: -4.57
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 5