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

• ChemBase编号: 383016
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H28N2O3/c1-15(20-9-11-24-12-10-20)17-5-7-21(8-6-17)19(23)14-16-3-2-4-18(22)13-16/h2-4,13,15,17,22H,5-12,14H2,1H3
• InChIKey: BRKWTSYEAFLOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 3-(2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.459807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9585376
• LogD (pH = 7.4): 0.8110843
• Log P: 1.4428391
• 摩尔折射率: 94.7245 cm^3
• 极化性: 36.83968 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