2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 623771
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C25H29FN4O/c1-27-22-10-4-2-7-19(22)17-24(27)25(31)30-12-6-8-20(18-30)28-13-15-29(16-14-28)23-11-5-3-9-21(23)26/h2-5,7,9-11,17,20H,6,8,12-16,18H2,1H3
• InChIKey: NUFPFRUFZXFGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1-methylindole
• 别名: 2-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3282325
• LogD (pH = 7.4): 3.720637
• Log P: 3.8788283
• 摩尔折射率: 122.7858 cm^3
• 极化性: 47.16201 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.6
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3