4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-(2,4-difluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 369047
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(cc(cc2)F)F)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N5O2/c18-12-1-2-14(13(19)9-12)22-17(26)23-6-3-11(4-7-23)16-21-5-8-24(16)10-15(20)25/h1-2,5,8-9,11H,3-4,6-7,10H2,(H2,20,25)(H,22,26)
• InChIKey: JXSPKHCTECOQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-(2,4-difluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(carbamoylmethyl)imidazol-2-yl]-N-(2,4-difluorophenyl)piperidine-1-carboxamide
• 别名: 4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-(2,4-difluorophenyl)piperidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子供体: 2
• LogD (pH = 5.5): 0.13558583
• LogD (pH = 7.4): 0.75303
• Log P: 0.7791803
• 摩尔折射率: 91.8191 cm^3
• 极化性: 33.78214 Å^3
• 极化表面积: 93.25 Å^2
• Acid pKa: 11.529902
• 质子受体: 3

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.06
• 极化表面积: 93.25 Å^2