1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 489439
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN(CC)CC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(CCNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C19H28ClN3O2/c1-3-22(4-2)12-11-21-19(25)16-7-10-18(24)23(14-16)13-15-5-8-17(20)9-6-15/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H,21,25)
• InChIKey: IJHFPILUUZHISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(diethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.154579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2768632
• LogD (pH = 7.4): 0.2962412
• Log P: 1.9447991
• 摩尔折射率: 101.4941 cm^3
• 极化性: 39.348373 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5