4-{2-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 722568
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCN(c3nc(ccc3)C)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-17-5-4-8-20(22-17)24-9-11-25(12-10-24)21(26)18-6-2-3-7-19(18)23-13-15-27-16-14-23/h2-8H,9-16H2,1H3
• InChIKey: YVHDKUYNHSEAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-{2-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}morpholine
• 别名: 4-(2-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8966844
• LogD (pH = 7.4): 2.2017133
• Log P: 2.4071767
• 摩尔折射率: 107.7296 cm^3
• 极化性: 39.86907 Å^3
• 极化表面积: 48.91 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3