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

• ChemBase编号: 490864
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(N3C(=O)CCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H24N6O2/c1-13-20-18(23-22-13)14-4-2-10-24(12-14)19(27)21-15-6-8-16(9-7-15)25-11-3-5-17(25)26/h6-9,14H,2-5,10-12H2,1H3,(H,21,27)(H,20,22,23)
• InChIKey: OWFYSVNJAHFGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.15
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6039789
• LogD (pH = 7.4): 1.5953857
• Log P: 1.604195
• 摩尔折射率: 103.8341 cm^3
• 极化性: 38.128853 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.0758505
• 质子受体: 4