4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine

• ChemBase编号: 779095
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(OC(F)F)cc2)CC1)CC1CC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)F
• InChI: InChI=1S/C20H23F2N3O2/c21-20(22)27-17-5-3-16(4-6-17)19(26)24-10-7-15(8-11-24)18-23-9-12-25(18)13-14-1-2-14/h3-6,9,12,14-15,20H,1-2,7-8,10-11,13H2
• InChIKey: AHCHJFPJXLLWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.638523
• LogD (pH = 7.4): 3.288358
• Log P: 3.3188756
• 摩尔折射率: 97.4323 cm^3
• 极化性: 36.605145 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6