ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})[(4-phenyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 319323
• 分子式: C24H36N4S
• 平均质量: 412.63444
• 单一同位素质量: 412.26606817
• SMILES: n1c(csc1CN(CC1CCN(C2CCN(CC2)C)CC1)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1scc(n1)c1ccccc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36N4S/c1-3-27(18-24-25-23(19-29-24)21-7-5-4-6-8-21)17-20-9-15-28(16-10-20)22-11-13-26(2)14-12-22/h4-8,19-20,22H,3,9-18H2,1-2H3
• InChIKey: SXLGFFKWAAGNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})[(4-phenyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})[(4-phenyl-1,3-thiazol-2-yl)methyl]amine
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.230108
• LogD (pH = 7.4): -0.3269597
• Log P: 3.5506985
• 摩尔折射率: 124.3691 cm^3
• 极化性: 49.859886 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.48
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6