3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine

• ChemBase编号: 600630
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2ccc(OC(F)F)cc2)CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1CC1CC1)F
• InChI: InChI=1S/C20H23F2N3O2/c21-20(22)27-17-7-5-15(6-8-17)19(26)25-10-1-2-16(13-25)18-23-9-11-24(18)12-14-3-4-14/h5-9,11,14,16,20H,1-4,10,12-13H2
• InChIKey: PIEXSGLRORRNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[4-(difluoromethoxy)benzoyl]piperidine
• 别名: 3-[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): 2.8081455
• LogD (pH = 7.4): 3.4459996
• Log P: 3.474783
• 摩尔折射率: 97.2783 cm^3
• 极化性: 36.605053 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: 2.23
• LOG S: -3.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6