4-(2-fluorophenoxy)-1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 603775
• 分子式: C21H28FN3O4S
• 平均质量: 437.5281232
• 单一同位素质量: 437.17845561
• SMILES: c1(n(c(cn1)CN1CCC(Oc2c(F)cccc2)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C21H28FN3O4S/c1-30(26,27)21-23-13-16(25(21)15-18-5-4-12-28-18)14-24-10-8-17(9-11-24)29-20-7-3-2-6-19(20)22/h2-3,6-7,13,17-18H,4-5,8-12,14-15H2,1H3
• InChIKey: VKAKJSMCMVTHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperidine
• 别名: 4-(2-fluorophenoxy)-1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5432194
• LogD (pH = 7.4): 1.6759268
• Log P: 1.6779104
• 摩尔折射率: 112.2619 cm^3
• 极化性: 44.075916 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6