3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 598406
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2ccc(Cl)cc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN6O/c18-15-5-3-13(4-6-15)9-20-17(25)23-7-1-2-14(10-23)11-24-12-16(8-19)21-22-24/h3-6,12,14H,1-2,7-11,19H2,(H,20,25)
• InChIKey: KNNFUXJSRCAZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3635403
• LogD (pH = 7.4): 0.30154923
• Log P: 1.2019767
• 摩尔折射率: 108.7019 cm^3
• 极化性: 37.455376 Å^3
• 极化表面积: 89.07 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: 0.9
• LOG S: -2.61
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5