ethyl 4-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 507175
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(c2c(cc(cc2F)OC)F)n(C2CCN(C(=O)OCC)CC2)ccn1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1c(F)cc(cc1F)OC
• InChI: InChI=1S/C18H21F2N3O3/c1-3-26-18(24)22-7-4-12(5-8-22)23-9-6-21-17(23)16-14(19)10-13(25-2)11-15(16)20/h6,9-12H,3-5,7-8H2,1-2H3
• InChIKey: PXBJGAHOZNLSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2360146
• LogD (pH = 7.4): 2.4568229
• Log P: 2.4607542
• 摩尔折射率: 102.0016 cm^3
• 极化性: 35.26629 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5