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

• ChemBase编号: 385163
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H28N2O4/c1-17-22(26-24(31-17)18-10-12-19(13-11-18)25(28)30-3)16-27-14-5-4-9-23(27)20-7-6-8-21(15-20)29-2/h6-8,10-13,15,23H,4-5,9,14,16H2,1-3H3
• InChIKey: WUCIRSDIBSZLTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4747634
• LogD (pH = 7.4): 4.176076
• Log P: 4.6427493
• 摩尔折射率: 129.9525 cm^3
• 极化性: 46.721874 Å^3
• 极化表面积: 64.8 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: 4.84
• LOG S: -4.5
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5