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

• ChemBase编号: 681373
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-10-7-18-13-24(22-21-18)12-15-5-8-23(9-6-15)20(26)17-11-16-3-1-2-4-19(16)27-14-17/h1-4,13,15,17,25H,5-12,14H2
• InChIKey: GSXVKORCNSKLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1876913
• LogD (pH = 7.4): 1.1876955
• Log P: 1.1876955
• 摩尔折射率: 112.7258 cm^3
• 极化性: 38.8651 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: 0.11
• LOG S: -3.3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5