4-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 700101
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1c1nccc(c1)C(=O)N1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-17-5-3-4-6-20(17)25-9-10-26(18(2)16-25)21-15-19(7-8-23-21)22(27)24-11-13-28-14-12-24/h3-8,15,18H,9-14,16H2,1-2H3
• InChIKey: NTVJUBOBOPTOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1518638
• LogD (pH = 7.4): 3.205084
• Log P: 3.205803
• 摩尔折射率: 112.5981 cm^3
• 极化性: 41.710197 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: 1.38
• LOG S: -3.15
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3