1-(4-{[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 756449
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(scc(c1)CN(CC1(N2CCOCC2)CCCCC1)C)C(=O)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H30N2O2S/c1-16(22)18-12-17(14-24-18)13-20(2)15-19(6-4-3-5-7-19)21-8-10-23-11-9-21/h12,14H,3-11,13,15H2,1-2H3
• InChIKey: HTNMDRNAJUXKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({methyl[(1-morpholin-4-ylcyclohexyl)methyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91377
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2908746
• LogD (pH = 7.4): 2.0828984
• Log P: 2.9083548
• 摩尔折射率: 99.8908 cm^3
• 极化性: 38.954445 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6