1-[2-(4-methylpentyl)morpholin-4-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 418251
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)Cc2cnccc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C17H26N2O2/c1-14(2)5-3-7-16-13-19(9-10-21-16)17(20)11-15-6-4-8-18-12-15/h4,6,8,12,14,16H,3,5,7,9-11,13H2,1-2H3
• InChIKey: SEHJKEOESLEOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpentyl)morpholin-4-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-methylpentyl)morpholin-4-yl]-2-(pyridin-3-yl)ethanone
• 别名: 2-(4-methylpentyl)-4-(3-pyridinylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2940192
• LogD (pH = 7.4): 2.3739064
• Log P: 2.3750532
• 摩尔折射率: 83.1932 cm^3
• 极化性: 32.69558 Å^3
• 极化表面积: 42.43 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: 3.81
• LOG S: -2.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5