1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 499429
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(n(c(cn1)CN1CC(COC)CCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COCC1CCCN(C1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-15-21(17-24-13-7-12-20(16-24)18-28-2)25(22)14-8-11-19-9-5-4-6-10-19/h4-6,9-10,15,20H,3,7-8,11-14,16-18H2,1-2H3
• InChIKey: BHCPBPQYRLFUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3018389
• LogD (pH = 7.4): 2.8787916
• Log P: 2.894452
• 摩尔折射率: 117.6355 cm^3
• 极化性: 46.163395 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: 2.88
• LOG S: -2.66
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8