N-(2-chloro-6-methylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 552722
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H23ClN4O/c1-3-22-11-9-20-17(22)14-7-5-10-23(12-14)18(24)21-16-13(2)6-4-8-15(16)19/h4,6,8-9,11,14H,3,5,7,10,12H2,1-2H3,(H,21,24)
• InChIKey: DBAUVXCWBQTZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7841053
• LogD (pH = 7.4): 3.4238594
• Log P: 3.452917
• 摩尔折射率: 97.9201 cm^3
• 极化性: 36.642914 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3