N-(3-acetamidophenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 825618
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-15(24)20-16-5-4-6-17(13-16)21-19(25)23-8-3-2-7-18(23)14-22-9-11-26-12-10-22/h4-6,13,18H,2-3,7-12,14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KURHWTFAYCRSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetamidophenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)phenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.065618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.035028394
• LogD (pH = 7.4): 1.1777163
• Log P: 1.2727504
• 摩尔折射率: 103.1599 cm^3
• 极化性: 38.571205 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4