1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 579421
• 分子式: C21H30FN3O4S
• 平均质量: 439.5440032
• 单一同位素质量: 439.19410568
• SMILES: c1(n(c(cn1)CN1CC(COc2ccc(F)cc2)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O4S/c1-3-30(26,27)21-23-13-19(25(21)11-12-28-2)15-24-10-4-5-17(14-24)16-29-20-8-6-18(22)7-9-20/h6-9,13,17H,3-5,10-12,14-16H2,1-2H3
• InChIKey: VCPMGSFCPXAIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8858393
• LogD (pH = 7.4): 2.2171156
• Log P: 2.2235005
• 摩尔折射率: 114.4355 cm^3
• 极化性: 44.7911 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8