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

• ChemBase编号: 749383
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)Nc2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-15-17-14-26(24-23-17)18-10-12-25(13-11-18)21(28)22-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-9,14,18,27H,10-13,15H2,(H,22,28)
• InChIKey: GPRXGIVDIFWRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: N-2-biphenylyl-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.751318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.142976
• LogD (pH = 7.4): 2.142975
• Log P: 2.142977
• 摩尔折射率: 119.6024 cm^3
• 极化性: 41.90697 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4