4-[6-(3-methyl-3-phenylpiperidin-1-yl)pyrazine-2-carbonyl]morpholine

• ChemBase编号: 621243
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(N2CC(c3ccccc3)(CCC2)C)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCCC(C1)(C)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-21(17-6-3-2-4-7-17)8-5-9-25(16-21)19-15-22-14-18(23-19)20(26)24-10-12-27-13-11-24/h2-4,6-7,14-15H,5,8-13,16H2,1H3
• InChIKey: CDPPXCSSHXEROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(3-methyl-3-phenylpiperidin-1-yl)pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[6-(3-methyl-3-phenylpiperidin-1-yl)pyrazine-2-carbonyl]morpholine
• 别名: 4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyrazin-2-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4328876
• LogD (pH = 7.4): 2.4328885
• Log P: 2.4328885
• 摩尔折射率: 105.1673 cm^3
• 极化性: 39.685 Å^3
• 极化表面积: 58.56 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: 2.22
• LOG S: -4.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3