3,5,7-trimethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 440268
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H28N4O/c1-15-13-16(2)20-19(14-15)17(3)21(24-20)22(27)25-10-5-18(6-11-25)7-12-26-9-4-8-23-26/h4,8-9,13-14,18,24H,5-7,10-12H2,1-3H3
• InChIKey: SDVQPWNZYXMQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,5,7-trimethyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.057148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8950875
• LogD (pH = 7.4): 3.895222
• Log P: 3.8952239
• 摩尔折射率: 120.9378 cm^3
• 极化性: 42.1604 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: 2.28
• LOG S: -3.81
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4