1-[(4-chlorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 710574
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cn(nc2)C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-22(10-15-9-21-23(2)11-15)19(26)16-5-8-18(25)24(13-16)12-14-3-6-17(20)7-4-14/h3-4,6-7,9,11,16H,5,8,10,12-13H2,1-2H3
• InChIKey: UJNDYYLGVCFUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5884674
• LogD (pH = 7.4): 1.5885469
• Log P: 1.588548
• 摩尔折射率: 112.3905 cm^3
• 极化性: 38.63971 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5