4-ethyl-1-[2-(4-fluorophenoxy)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 696699
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O2/c1-2-22-17(13-14-7-9-20-10-8-14)21-23(18(22)24)11-12-25-16-5-3-15(19)4-6-16/h3-6,14,20H,2,7-13H2,1H3
• InChIKey: QYTXAEBWWSBFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(4-fluorophenoxy)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(4-fluorophenoxy)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(4-fluorophenoxy)ethyl]-5-(4-piperidinylmethyl)-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: 1
• LogD (pH = 5.5): -0.9083306
• LogD (pH = 7.4): -0.45133823
• Log P: 2.3232327
• 摩尔折射率: 93.4829 cm^3
• 极化性: 35.935158 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.62
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7