N-(2,4-dichloro-3-methylphenyl)-2-(2-acetamidoethyl)piperidine-1-carboxamide

• ChemBase编号: 372346
• 分子式: C17H23Cl2N3O2
• 平均质量: 372.28942
• 单一同位素质量: 371.11673235
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1c(c(c(cc1)Cl)C)Cl
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C17H23Cl2N3O2/c1-11-14(18)6-7-15(16(11)19)21-17(24)22-10-4-3-5-13(22)8-9-20-12(2)23/h6-7,13H,3-5,8-10H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: MRPJNTALPMWKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-3-methylphenyl)-2-(2-acetamidoethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dichloro-3-methylphenyl)-2-(2-acetamidoethyl)piperidine-1-carboxamide
• 别名: 2-[2-(acetylamino)ethyl]-N-(2,4-dichloro-3-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.045825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.038229
• LogD (pH = 7.4): 3.03822
• Log P: 3.0382292
• 摩尔折射率: 98.1131 cm^3
• 极化性: 37.13151 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4