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

• ChemBase编号: 723041
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Oc3c(CC2)cccc3)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-12-9-17-14-24(22-21-17)13-15-7-10-23(11-8-15)20(26)19-6-5-16-3-1-2-4-18(16)27-19/h1-4,14-15,19,25H,5-13H2
• InChIKey: OMOSKLRISRGTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.491359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4989791
• LogD (pH = 7.4): 1.498983
• Log P: 1.4989831
• 摩尔折射率: 112.4698 cm^3
• 极化性: 38.86462 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.5
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5