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

• ChemBase编号: 706211
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25FN4O/c1-14-17-7-5-8-18(22)20(17)24-19(14)21(27)26-11-4-3-6-16(26)9-12-25-13-10-23-15(25)2/h5,7-8,10,13,16,24H,3-4,6,9,11-12H2,1-2H3
• InChIKey: ABKGCKBVJVMLED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827501
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.933339
• LogD (pH = 7.4): 2.7012508
• Log P: 2.9462092
• 摩尔折射率: 104.2102 cm^3
• 极化性: 40.124138 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: 1.41
• LOG S: -3.09
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4