4-[(6-methylpyridin-2-yl)methyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 515509
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(Cc2nc(ccc2)C)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-17-7-5-11-19(21-17)15-22-13-14-23-20(16-22)12-6-10-18-8-3-2-4-9-18/h2-5,7-9,11,20H,6,10,12-16H2,1H3
• InChIKey: IRFKEDWCSZLEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-2-yl)methyl]-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-[(6-methylpyridin-2-yl)methyl]-2-(3-phenylpropyl)morpholine
• 别名: 4-[(6-methyl-2-pyridinyl)methyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8736713
• LogD (pH = 7.4): 3.6266541
• Log P: 3.6533506
• 摩尔折射率: 93.8274 cm^3
• 极化性: 36.96634 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.72
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6