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

• ChemBase编号: 542738
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O2S/c1-3-28(26,27)22-23-17-21(18-24(2)20-14-8-5-9-15-20)25(22)16-10-13-19-11-6-4-7-12-19/h4,6-7,11-12,17,20H,3,5,8-10,13-16,18H2,1-2H3
• InChIKey: RYPYKVCJMOCJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6360464
• LogD (pH = 7.4): 4.0578003
• Log P: 4.230379
• 摩尔折射率: 115.455 cm^3
• 极化性: 45.470333 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.32
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8