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

• ChemBase编号: 826601
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)Nc2cc(Cl)ccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN5O2/c16-11-2-1-3-12(8-11)17-15(23)20-6-4-14(5-7-20)21-9-13(10-22)18-19-21/h1-3,8-9,14,22H,4-7,10H2,(H,17,23)
• InChIKey: DVJANUQMKBLYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0997952
• LogD (pH = 7.4): 1.0997953
• Log P: 1.0997963
• 摩尔折射率: 99.271 cm^3
• 极化性: 32.91099 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.94
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3