N-[(2-fluorophenyl)methyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 863708
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-14(2)24-11-9-21-18(24)16-7-5-10-23(13-16)19(25)22-12-15-6-3-4-8-17(15)20/h3-4,6,8-9,11,14,16H,5,7,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: HFHRJSQKELBTAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(2-fluorobenzyl)-3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.475163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.94656
• LogD (pH = 7.4): 2.574223
• Log P: 2.6016328
• 摩尔折射率: 95.7635 cm^3
• 极化性: 36.349445 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: 2.37
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4