{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[1-(2-methylpropyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 582270
• 分子式: C22H32ClN3O
• 平均质量: 389.96198
• 单一同位素质量: 389.22339034
• SMILES: c1(nc(c(o1)C)CN(CC1CCN(CC(C)C)CC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)CC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C22H32ClN3O/c1-16(2)13-26-11-9-18(10-12-26)14-25(4)15-21-17(3)27-22(24-21)19-7-5-6-8-20(19)23/h5-8,16,18H,9-15H2,1-4H3
• InChIKey: JUKNGSYEIRZBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[1-(2-methylpropyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[1-(2-methylpropyl)piperidin-4-yl]methyl}amine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.43549
• LogD (pH = 7.4): 1.1656156
• Log P: 4.498092
• 摩尔折射率: 123.8573 cm^3
• 极化性: 44.658337 Å^3
• 极化表面积: 32.51 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: 4.59
• LOG S: -3.68
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6