3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 546810
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O4/c1-3-16-21-22-17(27-16)11-20-13-19(25)8-5-9-23(18(19)24)12-14-6-4-7-15(10-14)26-2/h4,6-7,10,20,25H,3,5,8-9,11-13H2,1-2H3
• InChIKey: VXKODKUMXJWZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.79659665
• LogD (pH = 7.4): 0.06250784
• Log P: 0.09860575
• 摩尔折射率: 100.9455 cm^3
• 极化性: 38.55276 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8