4-{5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 830934
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(ncc(CN2CC(c3ccccc3)(CCC2)C)cn1)N1CCOCC1
• Canonical SMILES: CC1(CCCN(C1)Cc1cnc(nc1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-21(19-6-3-2-4-7-19)8-5-9-24(17-21)16-18-14-22-20(23-15-18)25-10-12-26-13-11-25/h2-4,6-7,14-15H,5,8-13,16-17H2,1H3
• InChIKey: ABMLIDRJPYAPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidin-2-yl}morpholine
• 别名: 4-{5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39939818
• LogD (pH = 7.4): 2.1481147
• Log P: 3.2866054
• 摩尔折射率: 105.8208 cm^3
• 极化性: 40.213177 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4