N-(3-chlorophenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 849720
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H23ClN4O/c1-14-20-9-12-22(14)11-8-17-7-2-3-10-23(17)18(24)21-16-6-4-5-15(19)13-16/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,21,24)
• InChIKey: BCTPNHAYGDHQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chlorophenyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-chlorophenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.074952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9160221
• LogD (pH = 7.4): 2.6839468
• Log P: 2.9288921
• 摩尔折射率: 97.2547 cm^3
• 极化性: 36.709625 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4