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

• ChemBase编号: 392236
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(Cc2nc(ccc2)C)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C17H28N2O/c1-14(2)6-4-9-17-13-19(10-11-20-17)12-16-8-5-7-15(3)18-16/h5,7-8,14,17H,4,6,9-13H2,1-3H3
• InChIKey: VMYYWBLNHJWTSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4923685
• LogD (pH = 7.4): 3.2259023
• Log P: 3.2511342
• 摩尔折射率: 82.882 cm^3
• 极化性: 32.955574 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: 3.92
• LOG S: -2.99
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5