1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 639464
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H20FN5O/c1-13-4-2-6-15-21-16(17(19)24(13)15)18(25)23-8-3-5-14(11-23)10-22-9-7-20-12-22/h2,4,6-7,9,12,14H,3,5,8,10-11H2,1H3
• InChIKey: GGXQMBKVYAALFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 3-fluoro-2-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5589959
• LogD (pH = 7.4): 1.0232865
• Log P: 1.0916656
• 摩尔折射率: 93.8485 cm^3
• 极化性: 34.326767 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.22
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3