2-(4-acetyl-4-phenylpiperidin-1-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 590771
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(CCN(CC(=O)N2CCOCC2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-16(22)19(17-5-3-2-4-6-17)7-9-20(10-8-19)15-18(23)21-11-13-24-14-12-21/h2-6H,7-15H2,1H3
• InChIKey: KDKISKMRGIINJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-4-phenylpiperidin-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetyl-4-phenylpiperidin-1-yl)-1-(morpholin-4-yl)ethanone
• 别名: 1-{1-[2-(4-morpholinyl)-2-oxoethyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.664015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42345586
• LogD (pH = 7.4): 1.0060025
• Log P: 1.1826162
• 摩尔折射率: 93.2918 cm^3
• 极化性: 36.308933 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4