7-fluoro-3-methyl-2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 655852
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-16-18-8-5-9-19(23)21(18)24-20(16)22(27)26-12-10-25(11-13-26)14-15-28-17-6-3-2-4-7-17/h2-9,24H,10-15H2,1H3
• InChIKey: PBHPVXXVIQPZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-indole
• 别名: 7-fluoro-3-methyl-2-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 11.8296175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2761095
• LogD (pH = 7.4): 3.3688734
• Log P: 3.4372938
• 摩尔折射率: 107.7537 cm^3
• 极化性: 41.90824 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.88
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5