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

• ChemBase编号: 536399
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nnn(c1)CC1CCN(c2nc(ncc2CCC)C)CC1)C(O)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)Cn1nnc(c1)C(O)C)C
• InChI: InChI=1S/C18H28N6O/c1-4-5-16-10-19-14(3)20-18(16)23-8-6-15(7-9-23)11-24-12-17(13(2)25)21-22-24/h10,12-13,15,25H,4-9,11H2,1-3H3
• InChIKey: MSNKFMPMGIJCLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0964184
• LogD (pH = 7.4): 2.7227182
• Log P: 2.7422376
• 摩尔折射率: 110.719 cm^3
• 极化性: 36.96345 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.818934
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5