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

• ChemBase编号: 700815
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: n1c(scc1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1nccs1)CC1CCCO1
• InChI: InChI=1S/C23H33N3OS/c1-19-5-2-3-6-21(19)16-25-11-8-20(9-12-25)15-26(17-22-7-4-13-27-22)18-23-24-10-14-28-23/h2-3,5-6,10,14,20,22H,4,7-9,11-13,15-18H2,1H3
• InChIKey: REOPMQBKQYPSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5188619
• LogD (pH = 7.4): 1.3986311
• Log P: 3.7904923
• 摩尔折射率: 117.3137 cm^3
• 极化性: 45.69155 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8