2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoxaline

• ChemBase编号: 544436
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C(=O)(C1CN(C2CCN(c3nc4c(nc3)cccc4)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H31N5O/c29-23(27-11-3-4-12-27)18-6-5-13-28(17-18)19-9-14-26(15-10-19)22-16-24-20-7-1-2-8-21(20)25-22/h1-2,7-8,16,18-19H,3-6,9-15,17H2
• InChIKey: UFJDCRJRFOXNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoxaline
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoxaline
• 别名: 3-(pyrrolidin-1-ylcarbonyl)-1'-quinoxalin-2-yl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.076198
• LogD (pH = 7.4): 0.22689146
• Log P: 2.303611
• 摩尔折射率: 115.0281 cm^3
• 极化性: 45.3735 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3