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

• ChemBase编号: 437692
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N1CCC(Cc2n(cnn2)C)CC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-14-21-23-19(24)13-15-9-11-25(12-10-15)20(26)22-18-8-4-6-16-5-2-3-7-17(16)18/h2-8,14-15H,9-13H2,1H3,(H,22,26)
• InChIKey: QSXPUAOOZJUXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0394206
• LogD (pH = 7.4): 2.0403485
• Log P: 2.0403624
• 摩尔折射率: 104.721 cm^3
• 极化性: 39.5428 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3