2-(2-methoxyethoxy)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 549491
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)COCCOC)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-17(15-7-4-3-5-8-15)9-6-10-18(14-17)16(19)13-21-12-11-20-2/h3-5,7-8H,6,9-14H2,1-2H3
• InChIKey: LZJPKOFEBSHSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: 1-[(2-methoxyethoxy)acetyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 19.811823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9231105
• LogD (pH = 7.4): 1.9231105
• Log P: 1.9231105
• 摩尔折射率: 82.8629 cm^3
• 极化性: 32.44637 Å^3
• 极化表面积: 38.77 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: 2.61
• LOG S: -3.38
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6