(1-{[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 754043
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1nc(cn1CC1CCN(c2nc3c(OC)cccc3cc2)CC1)CO
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C19H23N5O2/c1-26-17-4-2-3-15-5-6-18(20-19(15)17)23-9-7-14(8-10-23)11-24-12-16(13-25)21-22-24/h2-6,12,14,25H,7-11,13H2,1H3
• InChIKey: DFDJEIIIFYKKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(8-methoxy-2-quinolinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2929816
• LogD (pH = 7.4): 2.3071365
• Log P: 2.30732
• 摩尔折射率: 111.0777 cm^3
• 极化性: 38.817947 Å^3
• 极化表面积: 76.3 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: 1.96
• LOG S: -3.45
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5