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

• ChemBase编号: 510810
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1n(cc(n1)CCO)C1CCN(c2cc(N3CCOCC3)ncn2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H25N7O2/c25-8-3-14-12-24(21-20-14)15-1-4-22(5-2-15)16-11-17(19-13-18-16)23-6-9-26-10-7-23/h11-13,15,25H,1-10H2
• InChIKey: ZBGJODNITFBXEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.64643383
• LogD (pH = 7.4): 0.53406066
• Log P: 0.6442393
• 摩尔折射率: 111.0555 cm^3
• 极化性: 36.3591 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: -0.54
• LOG S: -2.67
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5