3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 721010
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H24FN5O/c22-19-18(24-17-8-1-2-11-27(17)19)21(28)26-10-4-7-16(14-26)20-23-9-12-25(20)13-15-5-3-6-15/h1-2,8-9,11-12,15-16H,3-7,10,13-14H2
• InChIKey: QUFXKGBLPBADFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-3-fluoroimidazo[1,2-a]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.27

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6871752
• LogD (pH = 7.4): 2.3251004
• Log P: 2.3538847
• 摩尔折射率: 105.0845 cm^3
• 极化性: 39.10391 Å^3
• 极化表面积: 55.43 Å^2