1-cyclopropyl-6-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 443217
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(CC(C(=O)NCc2nc(n[nH]2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c24-16-9-6-13(11-23(16)14-7-8-14)18(25)19-10-15-20-17(22-21-15)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,19,25)(H,20,21,22)
• InChIKey: RTLPGZFFNKSIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.051222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2925353
• LogD (pH = 7.4): 1.2089332
• Log P: 1.2937282
• 摩尔折射率: 103.9838 cm^3
• 极化性: 35.910934 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.15
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5