4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 756638
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H24FN5O/c1-14-3-2-9-27-18(22)17(24-19(14)27)21(28)25-10-6-16(7-11-25)20-23-8-12-26(20)13-15-4-5-15/h2-3,8-9,12,15-16H,4-7,10-11,13H2,1H3
• InChIKey: YQEORIJTMPZXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-3-fluoro-8-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): 1.5863453
• LogD (pH = 7.4): 2.2363107
• Log P: 2.26683
• 摩尔折射率: 105.6787 cm^3
• 极化性: 39.028976 Å^3
• 极化表面积: 55.43 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: 1.36
• LOG S: -3.14
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4