5-fluoro-3-methyl-2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 783531
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H21FN4/c1-12-15-9-14(19)4-5-17(15)21-18(12)11-23-8-2-3-13(10-23)16-6-7-20-22-16/h4-7,9,13,21H,2-3,8,10-11H2,1H3,(H,20,22)
• InChIKey: AWFAHZDUESCKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.363929
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.13204058
• LogD (pH = 7.4): 1.4796556
• Log P: 3.0485063
• 摩尔折射率: 91.151 cm^3
• 极化性: 35.112812 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.92
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3