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

• ChemBase编号: 641632
• 分子式: C18H32N4S
• 平均质量: 336.53848
• 单一同位素质量: 336.23476804
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2nccs2)CC)CC1
• Canonical SMILES: CCN(Cc1nccs1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H32N4S/c1-3-21(15-18-19-8-13-23-18)14-16-4-11-22(12-5-16)17-6-9-20(2)10-7-17/h8,13,16-17H,3-7,9-12,14-15H2,1-2H3
• InChIKey: BHEDLUIQVUFPML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.864009
• LogD (pH = 7.4): -2.00106
• Log P: 1.5176228
• 摩尔折射率: 99.6049 cm^3
• 极化性: 38.85075 Å^3
• 极化表面积: 22.61 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: 3.08
• LOG S: -3.28
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6