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

• ChemBase编号: 487523
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: n1c(noc1CN1CCC(C(c2sccc2)O)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C21H23N3O4S/c1-27-21(26)16-6-4-15(5-7-16)20-22-18(28-23-20)13-24-10-8-14(9-11-24)19(25)17-3-2-12-29-17/h2-7,12,14,19,25H,8-11,13H2,1H3
• InChIKey: NZHWHZXDMIXEAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.319379
• LogD (pH = 7.4): 3.6413968
• Log P: 3.770096
• 摩尔折射率: 121.6952 cm^3
• 极化性: 42.715782 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.23
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6