[1-({1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 840569
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1nc(cn1CC1CCN(c2cc(N3CCOCC3)ncn2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H25N7O2/c25-12-15-11-24(21-20-15)10-14-1-3-22(4-2-14)16-9-17(19-13-18-16)23-5-7-26-8-6-23/h9,11,13-14,25H,1-8,10,12H2
• InChIKey: GMZMUZRWPUGFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[6-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.42369744
• LogD (pH = 7.4): 0.7573985
• Log P: 0.86782736
• 摩尔折射率: 111.1741 cm^3
• 极化性: 36.429497 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.2
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5