2,3-dimethyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]quinoxaline

• ChemBase编号: 397521
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-15-16(2)25-21-12-18(5-6-20(21)24-15)22(27)26-10-7-19(8-11-26)28-14-17-4-3-9-23-13-17/h3-6,9,12-13,19H,7-8,10-11,14H2,1-2H3
• InChIKey: MLFUQKIJNJJIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.267573
• LogD (pH = 7.4): 1.3269717
• Log P: 1.3277979
• 摩尔折射率: 106.4364 cm^3
• 极化性: 42.12035 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.69
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4