1-[(4-chlorophenyl)methyl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 669547
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(n(cnn1)CC)CN(C(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H24ClN5O2/c1-3-24-13-21-22-17(24)12-23(2)19(27)15-6-9-18(26)25(11-15)10-14-4-7-16(20)8-5-14/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3
• InChIKey: PIXLZZHVSJUFEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.735298
• LogD (pH = 7.4): 0.7354151
• Log P: 0.73541665
• 摩尔折射率: 105.6304 cm^3
• 极化性: 39.629898 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.8
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5