4-(5-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 504542
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(ncc(CN2CCC(Oc3c(C)cccc3)CC2)cn1)N1CCOCC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-17-4-2-3-5-20(17)27-19-6-8-24(9-7-19)16-18-14-22-21(23-15-18)25-10-12-26-13-11-25/h2-5,14-15,19H,6-13,16H2,1H3
• InChIKey: UDALMQBRZOWTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[4-(2-methylphenoxy)-1-piperidinyl]methyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7567137
• LogD (pH = 7.4): 2.3842454
• Log P: 2.7250943
• 摩尔折射率: 107.7395 cm^3
• 极化性: 40.887383 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.19
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5