1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 720182
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)22-21(28)19-14-26(24-23-19)18-10-12-25(13-11-18)20(27)9-8-17-6-4-16(3)5-7-17/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,28)
• InChIKey: NNFQITUSWLPQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2998097
• LogD (pH = 7.4): 2.299796
• Log P: 2.29981
• 摩尔折射率: 120.1753 cm^3
• 极化性: 41.207405 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.43
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5