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

• ChemBase编号: 390870
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nnn(c1)CC1CCN(Cc2ncc(cc2)CC)CC1)C(O)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C18H27N5O/c1-3-15-4-5-17(19-10-15)12-22-8-6-16(7-9-22)11-23-13-18(14(2)24)20-21-23/h4-5,10,13-14,16,24H,3,6-9,11-12H2,1-2H3
• InChIKey: PQZHCOMVPGVGQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17744343
• LogD (pH = 7.4): 1.5055391
• Log P: 1.9367859
• 摩尔折射率: 105.9508 cm^3
• 极化性: 36.463837 Å^3
• 极化表面积: 67.07 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: 0.74
• LOG S: 0.08
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6