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

• ChemBase编号: 725690
• 分子式: C18H25FN6O2
• 平均质量: 376.4285032
• 单一同位素质量: 376.20230229
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(F)cnc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cncc(c1)F)C
• InChI: InChI=1S/C18H25FN6O2/c1-23(7-8-26)12-16-21-22-17(24(16)2)13-3-5-25(6-4-13)18(27)14-9-15(19)11-20-10-14/h9-11,13,26H,3-8,12H2,1-2H3
• InChIKey: IRWCXMJNSFZRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(5-fluoropyridine-3-carbonyl)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-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[[(5-{1-[(5-fluoropyridin-3-yl)carbonyl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8162856
• LogD (pH = 7.4): -0.9759276
• Log P: -0.94174975
• 摩尔折射率: 101.4559 cm^3
• 极化性: 37.29534 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.68
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6