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

• ChemBase编号: 501660
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O3/c1-15(20-10-12-24-13-11-20)17-6-8-21(9-7-17)19(23)14-16-2-4-18(22)5-3-16/h2-5,15,17,22H,6-14H2,1H3
• InChIKey: GUGFLEGWDBTNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.516371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.958629
• LogD (pH = 7.4): 0.8114732
• Log P: 1.4576687
• 摩尔折射率: 94.7245 cm^3
• 极化性: 36.839653 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4