2-[1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperidin-4-yl]ethan-1-ol

• ChemBase编号: 442055
• 分子式: C21H30FN3O3S
• 平均质量: 423.5446032
• 单一同位素质量: 423.19919106
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(CC1)CCO)Cc1c(F)cccc1
• Canonical SMILES: OCCC1CCN(CC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H30FN3O3S/c1-16(2)29(27,28)21-23-13-19(15-24-10-7-17(8-11-24)9-12-26)25(21)14-18-5-3-4-6-20(18)22/h3-6,13,16-17,26H,7-12,14-15H2,1-2H3
• InChIKey: LTFHIFHRFKEVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperidin-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)piperidin-4-yl]ethanol
• 别名: 2-(1-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.148598
• LogD (pH = 7.4): 2.5462394
• Log P: 2.55462
• 摩尔折射率: 112.8573 cm^3
• 极化性: 44.013577 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.5
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7