1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 564175
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nc2n(c1F)cc(cc2)Cl)CC
• InChI: InChI=1S/C18H22ClFN4O2/c1-3-22(4-2)17(25)12-6-5-9-23(10-12)18(26)15-16(20)24-11-13(19)7-8-14(24)21-15/h7-8,11-12H,3-6,9-10H2,1-2H3
• InChIKey: AHHAITGHAKTHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-N,N-diethylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.661878
• LogD (pH = 7.4): 1.6619456
• Log P: 1.6619464
• 摩尔折射率: 98.7526 cm^3
• 极化性: 36.68359 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.95
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4