1-(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 793091
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2cnc(cc2)C)CC1)C(O)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C17H23N5O2/c1-12-3-4-15(9-18-12)17(24)21-7-5-14(6-8-21)10-22-11-16(13(2)23)19-20-22/h3-4,9,11,13-14,23H,5-8,10H2,1-2H3
• InChIKey: GGOVDMZJWVIHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-[1-({1-[(6-methyl-3-pyridinyl)carbonyl]-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): 0.3565753
• LogD (pH = 7.4): 0.38491514
• Log P: 0.3852898
• 摩尔折射率: 101.7514 cm^3
• 极化性: 34.126324 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.26
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4