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

• ChemBase编号: 498105
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1nc(cn1CC1CN(Cc2nc3c(F)cccc3cc2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H22FN5O/c20-18-5-1-4-15-6-7-16(21-19(15)18)11-24-8-2-3-14(9-24)10-25-12-17(13-26)22-23-25/h1,4-7,12,14,26H,2-3,8-11,13H2
• InChIKey: NYWFNJGSMZQHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(8-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11419182
• LogD (pH = 7.4): 1.5591401
• Log P: 1.9696174
• 摩尔折射率: 108.0105 cm^3
• 极化性: 38.185352 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.63
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5