3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-difluoro-6-methoxybenzoyl)piperidine

• ChemBase编号: 551995
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCCC(C1)c1nccn1CC1CC1)F)F
• InChI: InChI=1S/C20H23F2N3O2/c1-27-16-7-6-15(21)18(22)17(16)20(26)25-9-2-3-14(12-25)19-23-8-10-24(19)11-13-4-5-13/h6-8,10,13-14H,2-5,9,11-12H2,1H3
• InChIKey: IOWWHQMKSGTBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-difluoro-6-methoxybenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2,3-difluoro-6-methoxybenzoyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-difluoro-6-methoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1667914
• LogD (pH = 7.4): 2.804645
• Log P: 2.8334286
• 摩尔折射率: 97.7022 cm^3
• 极化性: 36.542656 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: 1.72
• LOG S: -3.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5