N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-ethoxypiperidine-1-carboxamide

• ChemBase编号: 654798
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)N2CCC(CC2)OCC)cc1)Cl
• Canonical SMILES: CCOC1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N(C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-4-24-13-7-9-21(10-8-13)17(23)19-12-5-6-14(15(18)11-12)16(22)20(2)3/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,23)
• InChIKey: RAPNMWWBMJPIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-ethoxypiperidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-ethoxypiperidine-1-carboxamide
• 别名: N-{3-chloro-4-[(dimethylamino)carbonyl]phenyl}-4-ethoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.625301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5447938
• LogD (pH = 7.4): 1.5447915
• Log P: 1.544794
• 摩尔折射率: 96.2918 cm^3
• 极化性: 35.81267 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4