ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 530735
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ncc[nH]1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-2-26-18(25)19(11-14-4-5-15(20)10-16(14)21)6-3-9-24(13-19)12-17-22-7-8-23-17/h4-5,7-8,10H,2-3,6,9,11-13H2,1H3,(H,22,23)
• InChIKey: XLZZATXOOMMPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(1H-imidazol-2-ylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.618477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8712344
• LogD (pH = 7.4): 2.9306436
• Log P: 3.02085
• 摩尔折射率: 94.2579 cm^3
• 极化性: 36.09426 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5