N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 475198
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2ccc(C(=O)NCCOC)cc2)CCC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C19H25N5O4/c1-13-21-17(23-28-13)15-4-3-10-24(12-15)19(26)22-16-7-5-14(6-8-16)18(25)20-9-11-27-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: AGMHSVLXYHCKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-(4-{[(2-methoxyethyl)amino]carbonyl}phenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.830764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3026125
• LogD (pH = 7.4): 1.3026112
• Log P: 1.3026128
• 摩尔折射率: 105.7331 cm^3
• 极化性: 38.588726 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 0.08
• LOG S: -3.4
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6