methyl 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 525351
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(oc1)CN1C(c2ccc(CN(C)C)cc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H27N3O3/c1-22(2)12-15-7-9-16(10-8-15)18-6-4-5-11-23(18)13-19-21-17(14-26-19)20(24)25-3/h7-10,14,18H,4-6,11-13H2,1-3H3
• InChIKey: NOQJZUQOWNSALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-1,3-oxazole-4-carboxylate
• 别名: methyl 2-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4910893
• LogD (pH = 7.4): 1.2873917
• Log P: 2.6950307
• 摩尔折射率: 101.2579 cm^3
• 极化性: 39.22086 Å^3
• 极化表面积: 58.81 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: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.79
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7