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

• ChemBase编号: 400327
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C)CC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C23H35N3O/c1-17(2)14-26-11-9-20(10-12-26)15-25(5)16-22-19(4)27-23(24-22)21-8-6-7-18(3)13-21/h6-8,13,17,20H,9-12,14-16H2,1-5H3
• InChIKey: GDUBWSCVFBXVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5371882
• LogD (pH = 7.4): 1.0650142
• Log P: 4.407469
• 摩尔折射率: 124.0937 cm^3
• 极化性: 44.577347 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: 4.61
• LOG S: -3.67
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6