({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 524633
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: n1c(oc(c1CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nc(oc1C)c1cccs1)C
• InChI: InChI=1S/C25H33N3O2S/c1-19-23(26-25(30-19)24-5-4-16-31-24)18-27(2)17-21-11-14-28(15-12-21)13-10-20-6-8-22(29-3)9-7-20/h4-9,16,21H,10-15,17-18H2,1-3H3
• InChIKey: BOOQATCESWTTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• Log P: 4.2823553
• 摩尔折射率: 138.029 cm^3
• 极化性: 49.798527 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5381947
• LogD (pH = 7.4): 1.6105394

Provided by Chembridge

• Log P: 4.79
• LOG S: -4.04
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0