1-[(3-methoxyphenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 546229
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nonc2C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C19H24N4O4/c1-13-17(21-27-20-13)12-22(2)19(25)15-7-8-18(24)23(11-15)10-14-5-4-6-16(9-14)26-3/h4-6,9,15H,7-8,10-12H2,1-3H3
• InChIKey: CAGWLTOQGVKHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20065907
• LogD (pH = 7.4): 0.20065923
• Log P: 0.20065923
• 摩尔折射率: 99.5854 cm^3
• 极化性: 37.639313 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.31
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5