1-(3-{[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propyl)piperidine-3-carboxamide

• ChemBase编号: 645625
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c2cc(C(=O)NCCCN3CC(C(=O)N)CCC3)ccc2)cnnc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H24N6O2/c19-17(25)15-5-2-8-23(11-15)9-3-7-20-18(26)14-4-1-6-16(10-14)24-12-21-22-13-24/h1,4,6,10,12-13,15H,2-3,5,7-9,11H2,(H2,19,25)(H,20,26)
• InChIKey: VITRDKKPHGCDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-{[3-(1,2,4-triazol-4-yl)phenyl]formamido}propyl)piperidine-3-carboxamide
• 别名: 1-(3-{[3-(4H-1,2,4-triazol-4-yl)benzoyl]amino}propyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.192406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9254403
• LogD (pH = 7.4): -2.417493
• Log P: -0.6490452
• 摩尔折射率: 111.1323 cm^3
• 极化性: 37.956196 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.84
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7