7-methoxy-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-2-ol

• ChemBase编号: 611567
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)O)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC(CC1)Cc1nncn1C)O
• InChI: InChI=1S/C20H25N5O2/c1-24-13-21-23-19(24)9-14-5-7-25(8-6-14)12-16-10-15-3-4-17(27-2)11-18(15)22-20(16)26/h3-4,10-11,13-14H,5-9,12H2,1-2H3,(H,22,26)
• InChIKey: XTMZSRHTSNCAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-2-ol
• IUPAC传统名: 7-methoxy-3-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-2-ol
• 别名: 7-methoxy-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.681232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3380107
• LogD (pH = 7.4): 0.18036367
• Log P: 1.799001
• 摩尔折射率: 106.1593 cm^3
• 极化性: 40.95937 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.53
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5