2,3-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoxaline

• ChemBase编号: 725982
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-16(2)24-20-14-18(4-5-19(20)23-15)21(27)25-11-6-17(7-12-25)8-13-26-10-3-9-22-26/h3-5,9-10,14,17H,6-8,11-13H2,1-2H3
• InChIKey: RYKLYAKDDKFKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoxaline
• 别名: 2,3-dimethyl-6-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9245572
• LogD (pH = 7.4): 1.9247667
• Log P: 1.9247694
• 摩尔折射率: 115.4256 cm^3
• 极化性: 40.901714 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4