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

• ChemBase编号: 415628
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2ccc(OC(F)F)cc2)CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1C(C)C)F
• InChI: InChI=1S/C19H23F2N3O2/c1-13(2)24-11-9-22-17(24)15-4-3-10-23(12-15)18(25)14-5-7-16(8-6-14)26-19(20)21/h5-9,11,13,15,19H,3-4,10,12H2,1-2H3
• InChIKey: LSSFQZZHXMRLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)benzoyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[4-(difluoromethoxy)benzoyl]-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[4-(difluoromethoxy)benzoyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8125088
• LogD (pH = 7.4): 3.4401782
• Log P: 3.4675887
• 摩尔折射率: 94.5037 cm^3
• 极化性: 35.488598 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5