2-(2,3-dimethylphenoxy)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 448367
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C21H32N2O3/c1-16-5-4-6-20(17(16)2)26-15-21(24)23-9-7-19(8-10-23)18(3)22-11-13-25-14-12-22/h4-6,18-19H,7-15H2,1-3H3
• InChIKey: SZDORTXENULCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(2,3-dimethylphenoxy)acetyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.586039
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053764123
• LogD (pH = 7.4): 1.8271738
• Log P: 2.6462915
• 摩尔折射率: 104.0662 cm^3
• 极化性: 40.44375 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5