N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 555599
• 分子式: C19H17ClFN5O
• 平均质量: 385.8225832
• 单一同位素质量: 385.11056609
• SMILES: n1c(C(=O)NC2CCN(c3nnc(cc3)Cl)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H17ClFN5O/c20-16-6-7-17(25-24-16)26-10-8-13(9-11-26)22-19(27)15-5-4-12-2-1-3-14(21)18(12)23-15/h1-7,13H,8-11H2,(H,22,27)
• InChIKey: ZBXXLMDNGABTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.120902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8727417
• LogD (pH = 7.4): 2.87293
• Log P: 2.8729324
• 摩尔折射率: 103.6344 cm^3
• 极化性: 38.83732 Å^3
• 极化表面积: 71.01 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: 2.25
• LOG S: -3.93
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3