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

• ChemBase编号: 603678
• 分子式: C21H30FN3O3S
• 平均质量: 423.5446032
• 单一同位素质量: 423.19919106
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1ccc(F)cc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3O3S/c1-24(15-17-8-10-18(22)11-9-17)16-19-14-23-21(25(19)12-5-13-28-2)29(26,27)20-6-3-4-7-20/h8-11,14,20H,3-7,12-13,15-16H2,1-2H3
• InChIKey: BTSJQNPOSUJPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-(4-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6479528
• LogD (pH = 7.4): 2.9967659
• Log P: 3.0036478
• 摩尔折射率: 112.7917 cm^3
• 极化性: 44.080635 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.68
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9