N-[2-(4-chlorophenyl)ethyl]-2-[4-(morpholin-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 683757
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C2CCN(CC(=O)NCCc3ccc(Cl)cc3)CC2)CCOCC1
• Canonical SMILES: O=C(CN1CCC(CC1)N1CCOCC1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c20-17-3-1-16(2-4-17)5-8-21-19(24)15-22-9-6-18(7-10-22)23-11-13-25-14-12-23/h1-4,18H,5-15H2,(H,21,24)
• InChIKey: FQNRMDPVQGFLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(morpholin-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(morpholin-4-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-(4-morpholin-4-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.01598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5135828
• LogD (pH = 7.4): 0.5956373
• Log P: 1.5103709
• 摩尔折射率: 101.4896 cm^3
• 极化性: 39.62867 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6