4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,6-difluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 730271
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H23F2N3O2/c1-27-15-10-16(21)18(17(22)11-15)20(26)24-7-4-14(5-8-24)19-23-6-9-25(19)12-13-2-3-13/h6,9-11,13-14H,2-5,7-8,12H2,1H3
• InChIKey: UVKDTHBSZWIEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.997169
• LogD (pH = 7.4): 2.6470037
• Log P: 2.677521
• 摩尔折射率: 97.8562 cm^3
• 极化性: 36.54372 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: 1.4
• LOG S: -3.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5