2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-7-fluoro-3-methyl-1H-indole

• ChemBase编号: 481172
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H25FN4O/c1-14-17-3-2-4-18(23)20(17)25-19(14)22(28)26-10-7-16(8-11-26)21-24-9-12-27(21)13-15-5-6-15/h2-4,9,12,15-16,25H,5-8,10-11,13H2,1H3
• InChIKey: TZTAFASUADDRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-7-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-7-fluoro-3-methyl-1H-indole
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-7-fluoro-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 11.833011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5443225
• LogD (pH = 7.4): 3.1941433
• Log P: 3.224675
• 摩尔折射率: 107.1818 cm^3
• 极化性: 41.233746 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4