2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 782585
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H25FN4O/c1-15-18(17-7-4-8-19(22)21(17)24-15)14-20(27)26-12-3-2-6-16(26)9-13-25-11-5-10-23-25/h4-5,7-8,10-11,16,24H,2-3,6,9,12-14H2,1H3
• InChIKey: UKQKHRIHRCSWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 7-fluoro-2-methyl-3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8919663
• LogD (pH = 7.4): 2.892101
• Log P: 2.8921027
• 摩尔折射率: 115.1038 cm^3
• 极化性: 40.399937 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5