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

• ChemBase编号: 405714
• 分子式: C19H28FN5O
• 平均质量: 361.4569232
• 单一同位素质量: 361.22778876
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H28FN5O/c1-23(10-11-26)14-18-21-22-19(24(18)2)16-6-8-25(9-7-16)13-15-4-3-5-17(20)12-15/h3-5,12,16,26H,6-11,13-14H2,1-2H3
• InChIKey: UJRNJSJBJOARBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(3-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[({5-[1-(3-fluorobenzyl)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): -2.536707
• LogD (pH = 7.4): 0.108471416
• Log P: 0.919327
• 摩尔折射率: 103.2837 cm^3
• 极化性: 38.558094 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: 1.62
• LOG S: -2.21
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7