N-(3,4-difluorophenyl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 567500
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O/c20-15-7-6-13(10-16(15)21)22-14-4-3-9-25(11-14)19(26)17-12-24-8-2-1-5-18(24)23-17/h1-2,5-8,10,12,14,22H,3-4,9,11H2
• InChIKey: QRNGAOXSGUQIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinamine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.63
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4517248
• LogD (pH = 7.4): 2.4686413
• Log P: 2.4688597
• 摩尔折射率: 96.363 cm^3
• 极化性: 34.730507 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3