[1-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 586371
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1nc(cn1CC1CCN(Cc2nc3c(cc(cc3)Cl)cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H22ClN5O/c20-16-2-4-19-15(9-16)1-3-17(21-19)11-24-7-5-14(6-8-24)10-25-12-18(13-26)22-23-25/h1-4,9,12,14,26H,5-8,10-11,13H2
• InChIKey: JVAPMBWFXDIUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(6-chloro-2-quinolinyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• 极化性: 40.388412 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039268248
• LogD (pH = 7.4): 1.7856063
• Log P: 2.3894033
• 摩尔折射率: 112.6977 cm^3

Provided by Chembridge

• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.23