2-(2,2-diphenylethyl)-4-[(2-methylpyrimidin-5-yl)methyl]morpholine

• ChemBase编号: 343399
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(Cc2cnc(nc2)C)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-19-25-15-20(16-26-19)17-27-12-13-28-23(18-27)14-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,15-16,23-24H,12-14,17-18H2,1H3
• InChIKey: BHTNMDCVYULGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-[(2-methylpyrimidin-5-yl)methyl]morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-[(2-methylpyrimidin-5-yl)methyl]morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(2-methyl-5-pyrimidinyl)methyl]morpholine

理论计算性质

Provided by Chembridge

• Log P: 3.84
• LOG S: -4.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 113.2463 cm^3
• 极化性: 43.826744 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2613482
• LogD (pH = 7.4): 4.1057334
• Log P: 4.1402802