4-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}-1-(propan-2-yl)piperidine

• ChemBase编号: 731149
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CC1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1c1nccn1CC1CCN(CC1)C(C)C)F)F
• InChI: InChI=1S/C19H25F2N3O/c1-13(2)23-9-6-14(7-10-23)12-24-11-8-22-19(24)17-16(25-3)5-4-15(20)18(17)21/h4-5,8,11,13-14H,6-7,9-10,12H2,1-3H3
• InChIKey: SNKWGTUPHBIBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-{[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]methyl}-1-isopropylpiperidine
• 别名: 4-{[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]methyl}-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1641184
• LogD (pH = 7.4): 1.0519334
• Log P: 3.4917445
• 摩尔折射率: 105.3436 cm^3
• 极化性: 36.54706 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.21
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5