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

• ChemBase编号: 637353
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc(c(c(c2)OC)O)F)CC1)C)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)Cc2nn(c(=O)n2CC)C)cc(c1O)F
• InChI: InChI=1S/C19H27FN4O3/c1-4-24-17(21-22(2)19(24)26)11-13-5-7-23(8-6-13)12-14-9-15(20)18(25)16(10-14)27-3/h9-10,13,25H,4-8,11-12H2,1-3H3
• InChIKey: WAFJYQDULZDBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.086722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.030413335
• LogD (pH = 7.4): 1.7431108
• Log P: 2.040998
• 摩尔折射率: 101.2821 cm^3
• 极化性: 38.405727 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.32
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 6