4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 467217
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C21H25N5O2/c1-15-18(6-5-7-19(15)25-10-3-4-11-25)23-21(27)26-12-8-17(9-13-26)14-20-22-16(2)24-28-20/h3-7,10-11,17H,8-9,12-14H2,1-2H3,(H,23,27)
• InChIKey: IZNHIIKCSHROIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(pyrrol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8648586
• LogD (pH = 7.4): 3.8648586
• Log P: 3.864859
• 摩尔折射率: 120.2372 cm^3
• 极化性: 40.95441 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.14
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4