1-[4-(4-methylphenoxy)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 841072
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)CC1NCCOC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C18H26N2O3/c1-14-2-4-16(5-3-14)23-17-6-9-20(10-7-17)18(21)12-15-13-22-11-8-19-15/h2-5,15,17,19H,6-13H2,1H3
• InChIKey: CVVBOFGPKOKENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1192025
• LogD (pH = 7.4): 0.59731114
• Log P: 1.1694263
• 摩尔折射率: 88.8631 cm^3
• 极化性: 34.996918 Å^3
• 极化表面积: 50.8 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: -2.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4