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

• ChemBase编号: 414517
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C23H26N2O4S/c1-15-19(24-22(29-15)17-5-7-18(8-6-17)23(27)28-2)14-25-11-9-16(10-12-25)21(26)20-4-3-13-30-20/h3-8,13,16,21,26H,9-12,14H2,1-2H3
• InChIKey: PXPBZZJVUHTTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7456125
• LogD (pH = 7.4): 3.3400328
• Log P: 3.6415963
• 摩尔折射率: 126.7795 cm^3
• 极化性: 45.326675 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 3.22
• LOG S: -5.16
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6