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

• ChemBase编号: 661664
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cc(c(c(c2)OC)O)F)CC1)C)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nn(c(=O)n2CC)C)cc(c1O)F
• InChI: InChI=1S/C18H25FN4O3/c1-4-23-17(20-21(2)18(23)25)13-5-7-22(8-6-13)11-12-9-14(19)16(24)15(10-12)26-3/h9-10,13,24H,4-8,11H2,1-3H3
• InChIKey: SAOQGMNDGXUUSQ-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}-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}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(3-fluoro-4-hydroxy-5-methoxybenzyl)piperidin-4-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.081927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14311987
• LogD (pH = 7.4): 1.5669225
• Log P: 1.8606048
• 摩尔折射率: 96.707 cm^3
• 极化性: 36.575157 Å^3
• 极化表面积: 68.61 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.99
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 5