{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 321153
• 分子式: C17H21ClFN3O
• 平均质量: 337.8195432
• 单一同位素质量: 337.13571821
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c(cc(cc2)F)Cl)CC1)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H21ClFN3O/c1-21-9-6-20-17(21)16(23)12-4-7-22(8-5-12)11-13-2-3-14(19)10-15(13)18/h2-3,6,9-10,12,16,23H,4-5,7-8,11H2,1H3
• InChIKey: MSHVJYDJKUWBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: [1-(2-chloro-4-fluorobenzyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5884427
• LogD (pH = 7.4): 2.3366282
• Log P: 2.5548515
• 摩尔折射率: 89.7006 cm^3
• 极化性: 34.35924 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 1.73
• LOG S: -2.13
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4