2-{[(5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol

• ChemBase编号: 703307
• 分子式: C19H27F2N5O
• 平均质量: 379.4473864
• 单一同位素质量: 379.21836695
• SMILES: n1(c(nnc1C1CCN(Cc2cc(cc(c2)F)F)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H27F2N5O/c1-24(7-8-27)13-18-22-23-19(25(18)2)15-3-5-26(6-4-15)12-14-9-16(20)11-17(21)10-14/h9-11,15,27H,3-8,12-13H2,1-2H3
• InChIKey: RHDFFPFKZUTAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[({5-[1-(3,5-difluorobenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8207217
• LogD (pH = 7.4): 0.6822118
• Log P: 1.062029
• 摩尔折射率: 103.5001 cm^3
• 极化性: 38.26747 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.42
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7