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

• ChemBase编号: 604206
• 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)CNCCc1nc(on1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1noc(n1)C
• InChI: InChI=1S/C19H26N4O4/c1-14-21-17(22-27-14)7-9-20-13-19(25)8-4-10-23(18(19)24)12-15-5-3-6-16(11-15)26-2/h3,5-6,11,20,25H,4,7-10,12-13H2,1-2H3
• InChIKey: RSLMAGJTVIYMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1670988
• LogD (pH = 7.4): -0.4582076
• Log P: 0.69702303
• 摩尔折射率: 100.8922 cm^3
• 极化性: 38.478065 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: 0.05
• LOG S: -3.28
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8