1-(4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 539065
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-15(22)20-9-7-17(8-10-20)21-11-12-24-19(14-21)13-16-3-5-18(23-2)6-4-16/h3-6,17,19H,7-14H2,1-2H3
• InChIKey: JLDFPVYJGSBPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9508414
• LogD (pH = 7.4): 0.72521555
• Log P: 1.1405996
• 摩尔折射率: 94.2859 cm^3
• 极化性: 36.834946 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 0.62
• LOG S: -1.86
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3