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

• ChemBase编号: 463641
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(c2c(cc(cc2F)OC)F)n(C2CCN(Cc3cnccc3)CC2)ccn1
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1nccn1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22F2N4O/c1-28-17-11-18(22)20(19(23)12-17)21-25-7-10-27(21)16-4-8-26(9-5-16)14-15-3-2-6-24-13-15/h2-3,6-7,10-13,16H,4-5,8-9,14H2,1H3
• InChIKey: KGASRSWOADCYTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.7645614
• 摩尔折射率: 113.8139 cm^3
• 极化性: 39.71688 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25612924
• LogD (pH = 7.4): 1.6395504

Provided by Chembridge

• Log P: 1.6
• LOG S: -1.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0