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

• ChemBase编号: 856201
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Oc3c(CC2)cccc3)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-13-16-12-23(21-20-16)11-14-7-9-22(10-8-14)19(25)18-6-5-15-3-1-2-4-17(15)26-18/h1-4,12,14,18,24H,5-11,13H2
• InChIKey: LYOROHCVTJAQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2619693
• LogD (pH = 7.4): 1.2619703
• Log P: 1.2619704
• 摩尔折射率: 107.7704 cm^3
• 极化性: 37.100548 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 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: -3.4
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4