methyl 4-{5-methyl-4-[(3-phenylpiperidin-1-yl)methyl]-1,3-oxazol-2-yl}benzoate

• ChemBase编号: 833931
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-17-22(16-26-14-6-9-21(15-26)18-7-4-3-5-8-18)25-23(29-17)19-10-12-20(13-11-19)24(27)28-2/h3-5,7-8,10-13,21H,6,9,14-16H2,1-2H3
• InChIKey: WTMWVGUPZHLANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-methyl-4-[(3-phenylpiperidin-1-yl)methyl]-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{5-methyl-4-[(3-phenylpiperidin-1-yl)methyl]-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-{5-methyl-4-[(3-phenyl-1-piperidinyl)methyl]-1,3-oxazol-2-yl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5551655
• LogD (pH = 7.4): 3.2845268
• Log P: 4.5149574
• 摩尔折射率: 123.7731 cm^3
• 极化性: 44.136467 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.59
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5