1-(8-fluoroquinoline-2-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 708344
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(C(=O)N2CCC(CC2)(Cn2cncc2)O)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H19FN4O2/c20-15-3-1-2-14-4-5-16(22-17(14)15)18(25)24-9-6-19(26,7-10-24)12-23-11-8-21-13-23/h1-5,8,11,13,26H,6-7,9-10,12H2
• InChIKey: JYAALENNSFICBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-fluoroquinoline-2-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(8-fluoroquinoline-2-carbonyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(8-fluoro-2-quinolinyl)carbonyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.575932
• LogD (pH = 7.4): 1.040423
• Log P: 1.1062003
• 摩尔折射率: 94.2499 cm^3
• 极化性: 36.722443 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3