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

• ChemBase编号: 417652
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)CN2CCCCC2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C17H23ClN2O2/c18-15-6-4-14(5-7-15)16-12-20(10-11-22-16)17(21)13-19-8-2-1-3-9-19/h4-7,16H,1-3,8-13H2
• InChIKey: PYGSGNMKJJWRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-(piperidin-1-yl)ethanone
• 别名: 2-(4-chlorophenyl)-4-(piperidin-1-ylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1297285
• LogD (pH = 7.4): 1.8401974
• Log P: 2.328713
• 摩尔折射率: 87.9924 cm^3
• 极化性: 34.418163 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3