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

• ChemBase编号: 568768
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(n(c(cn1)CN1CCC(Oc2cc(ccc2)C)CC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O4S/c1-17-6-4-7-20(14-17)28-19-8-11-23(12-9-19)16-18-15-22-21(29(3,25)26)24(18)10-5-13-27-2/h4,6-7,14-15,19H,5,8-13,16H2,1-3H3
• InChIKey: LVFCEUXFXCBVSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4380183
• LogD (pH = 7.4): 1.6397387
• Log P: 1.6430252
• 摩尔折射率: 114.7409 cm^3
• 极化性: 45.01223 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.95
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7