2-(3-chlorophenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 456622
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(N1CCC(NC(=O)Cc2cc(Cl)ccc2)CC1)N1CCOCC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-15-3-1-2-14(12-15)13-17(23)20-16-4-6-21(7-5-16)18(24)22-8-10-25-11-9-22/h1-3,12,16H,4-11,13H2,(H,20,23)
• InChIKey: DYXCZZVHGUNNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.860413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78077865
• LogD (pH = 7.4): 0.7807788
• Log P: 0.7807788
• 摩尔折射率: 96.1562 cm^3
• 极化性: 37.129486 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.05
• LOG S: -2.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3