{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine

• ChemBase编号: 430491
• 分子式: C22H40N4O3S
• 平均质量: 440.643
• 单一同位素质量: 440.28211216
• SMILES: c1(n(c(cn1)CN(CC1CCN(CC1)CCOC)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)C
• InChI: InChI=1S/C22H40N4O3S/c1-24(16-20-9-11-25(12-10-20)13-14-29-2)18-21-15-23-22(30(3,27)28)26(21)17-19-7-5-4-6-8-19/h15,19-20H,4-14,16-18H2,1-3H3
• InChIKey: GPLGPXMZLBMRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})methylamine
• 别名: 1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.294879
• LogD (pH = 7.4): 0.26483986
• Log P: 2.0191228
• 摩尔折射率: 122.8642 cm^3
• 极化性: 48.497578 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -0.1
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8