4-{5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 607420
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H26N4O2/c1-16-5-2-3-7-19(16)17-6-4-8-25(15-17)20(26)18-13-22-21(23-14-18)24-9-11-27-12-10-24/h2-3,5,7,13-14,17H,4,6,8-12,15H2,1H3
• InChIKey: LTGGRTJXPRUWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7785718
• LogD (pH = 7.4): 2.778621
• Log P: 2.7786217
• 摩尔折射率: 106.793 cm^3
• 极化性: 39.683334 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: 2.3
• LOG S: -3.84
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3