1-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 615596
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)Cn1cccn1)c([nH]2)C
• InChI: InChI=1S/C22H28N4O/c1-15-11-16(2)22-20(12-15)19(17(3)24-22)13-21(27)25-9-5-18(6-10-25)14-26-8-4-7-23-26/h4,7-8,11-12,18,24H,5-6,9-10,13-14H2,1-3H3
• InChIKey: BRKTVDWMZAYLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2747774
• LogD (pH = 7.4): 3.2749114
• Log P: 3.274913
• 摩尔折射率: 120.5422 cm^3
• 极化性: 42.3697 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: 3.46
• LOG S: -4.81
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4