4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 623326
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(N1CCC(NC(=O)CCc2n(cnn2)C)CC1)Nc1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)Nc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C18H24N6O2/c1-23-13-19-22-16(23)7-8-17(25)20-15-9-11-24(12-10-15)18(26)21-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: PSXLVMYTWKMNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(4-methyl-1,2,4-triazol-3-yl)propanamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3561134
• LogD (pH = 7.4): -0.355942
• Log P: -0.35593942
• 摩尔折射率: 101.0327 cm^3
• 极化性: 37.03538 Å^3
• 极化表面积: 92.15 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: -0.39
• LOG S: -2.78
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5