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

• ChemBase编号: 791530
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(c2c(cc(NC(=O)N3CCC(n4cnnc4)CC3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C19H24N6O2/c1-14-11-15(4-5-17(14)25-8-2-3-18(25)26)22-19(27)23-9-6-16(7-10-23)24-12-20-21-13-24/h4-5,11-13,16H,2-3,6-10H2,1H3,(H,22,27)
• InChIKey: KCBHWUZFVNYCHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5611105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12133871
• LogD (pH = 7.4): 0.12159685
• Log P: 0.12160043
• 摩尔折射率: 104.8952 cm^3
• 极化性: 38.140823 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.18
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3