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

• ChemBase编号: 365990
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(n(c(cn1)CN1CCC(Oc2ccc(cc2)C)CC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O3S/c1-4-6-13-25-19(16-23-22(25)29(26,27)5-2)17-24-14-11-21(12-15-24)28-20-9-7-18(3)8-10-20/h7-10,16,21H,4-6,11-15,17H2,1-3H3
• InChIKey: ISDLQGFCEIAKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2591393
• LogD (pH = 7.4): 3.4596748
• Log P: 3.462937
• 摩尔折射率: 117.3712 cm^3
• 极化性: 46.14679 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: 4.12
• LOG S: -3.11
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6