1-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxypiperidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 774211
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O2/c19-15-6-4-14(5-7-15)11-24-13-17(21-22-24)18(26)20-8-2-10-23-9-1-3-16(25)12-23/h4-7,13,16,25H,1-3,8-12H2,(H,20,26)
• InChIKey: KKJBVOCAFJZASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxypiperidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[3-(3-hydroxypiperidin-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[3-(3-hydroxy-1-piperidinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3082875
• LogD (pH = 7.4): 0.4173445
• Log P: 1.6629813
• 摩尔折射率: 112.7269 cm^3
• 极化性: 38.514854 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.91
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7