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

• ChemBase编号: 578712
• 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(Oc2c(C)cccc2)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H31N3O4S/c1-4-29(25,26)21-22-15-18(24(21)13-14-27-3)16-23-11-9-19(10-12-23)28-20-8-6-5-7-17(20)2/h5-8,15,19H,4,9-14,16H2,1-3H3
• InChIKey: NXXWZPVEEJRVBX-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}-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine
• 别名: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methylphenoxy)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): 1.9168794
• LogD (pH = 7.4): 2.089354
• Log P: 2.0920625
• 摩尔折射率: 114.5411 cm^3
• 极化性: 45.012836 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: 2.32
• LOG S: -2.01
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7