4-[(4-fluorophenyl)methyl]-1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 507074
• 分子式: C21H30FN3O3S
• 平均质量: 423.5446032
• 单一同位素质量: 423.19919106
• SMILES: c1(n(c(cn1)CN1CCC(Cc2ccc(F)cc2)CC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O3S/c1-28-13-3-10-25-20(15-23-21(25)29(2,26)27)16-24-11-8-18(9-12-24)14-17-4-6-19(22)7-5-17/h4-7,15,18H,3,8-14,16H2,1-2H3
• InChIKey: LSVWKGCNGIWBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}piperidine
• 别名: 4-(4-fluorobenzyl)-1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7927147
• LogD (pH = 7.4): 2.322424
• Log P: 2.3358524
• 摩尔折射率: 113.3185 cm^3
• 极化性: 44.009136 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7