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

• ChemBase编号: 352044
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)Cc1c(O)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)Cc1ccccc1O
• InChI: InChI=1S/C19H28N2O3/c1-15(20-10-12-24-13-11-20)16-6-8-21(9-7-16)19(23)14-17-4-2-3-5-18(17)22/h2-5,15-16,22H,6-14H2,1H3
• InChIKey: XRRBVZCSQQULCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3166485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9582319
• LogD (pH = 7.4): 0.809818
• Log P: 1.3975446
• 摩尔折射率: 94.7245 cm^3
• 极化性: 36.83985 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