{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 357616
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(n(c(cn1)CN(CC1CCN(CC1)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C18H32N4O3S/c1-20-8-6-15(7-9-20)12-21(2)13-16-11-19-18(26(3,23)24)22(16)14-17-5-4-10-25-17/h11,15,17H,4-10,12-14H2,1-3H3
• InChIKey: DWWMPORLOPAEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-4-piperidinyl)-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9681125
• LogD (pH = 7.4): -1.5001589
• Log P: 0.3704042
• 摩尔折射率: 104.3304 cm^3
• 极化性: 41.144676 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.5
• LOG S: 1.17
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6