3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 596482
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: c1(C2CN(C(=O)NCc3c(F)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C21H30FN5O/c1-25(2)11-6-13-26-14-10-23-20(26)18-8-5-12-27(16-18)21(28)24-15-17-7-3-4-9-19(17)22/h3-4,7,9-10,14,18H,5-6,8,11-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: VCDXKCAHHFKKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-(2-fluorobenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.408709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1764154
• LogD (pH = 7.4): -0.3629936
• Log P: 1.906854
• 摩尔折射率: 109.4806 cm^3
• 极化性: 41.553333 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7