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

• ChemBase编号: 467474
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-15(22)20-8-6-17(7-9-20)21-10-11-24-19(14-21)13-16-4-3-5-18(12-16)23-2/h3-5,12,17,19H,6-11,13-14H2,1-2H3
• InChIKey: IGVUGVWWKJURMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9129531
• LogD (pH = 7.4): 0.7492042
• Log P: 1.1405996
• 摩尔折射率: 94.2859 cm^3
• 极化性: 36.835556 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: -1.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3