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

• ChemBase编号: 493498
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-13(24)20-10-14-4-3-9-23(11-14)12-17-21-18(22-27-17)15-5-7-16(8-6-15)19(25)26-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,20,24)
• InChIKey: NXHPZQGPKHFVEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3463745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06800615
• LogD (pH = 7.4): 1.6252619
• Log P: 1.8880672
• 摩尔折射率: 111.525 cm^3
• 极化性: 38.743774 Å^3
• 极化表面积: 97.56 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: 0.81
• LOG S: -2.66
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6