1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

• ChemBase编号: 569838
• 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(CC1)COC)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-16-21(17-24-14-11-20(12-15-24)18-28-2)25(22)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,16,20H,3,7,10-15,17-18H2,1-2H3
• InChIKey: NHGXIEGDHGMIKF-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}-4-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-4-(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): 2.4083579
• LogD (pH = 7.4): 2.8432486
• Log P: 2.8528953
• 摩尔折射率: 117.7343 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: -2.7
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8