2-[5-(1-acetylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 748767
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCN(C(=O)C)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCN(CC1)C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-12(25)23-8-6-14(7-9-23)18-21-17(10-16(20)26)22-24(18)11-13-2-4-15(19)5-3-13/h2-5,14H,6-11H2,1H3,(H2,20,26)
• InChIKey: LMTYESPODBANEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-acetylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-acetylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-acetylpiperidin-4-yl)-1-(4-chlorobenzyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.462046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4609753
• LogD (pH = 7.4): 1.4609962
• Log P: 1.4609964
• 摩尔折射率: 110.7818 cm^3
• 极化性: 37.78832 Å^3
• 极化表面积: 94.11 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: 1
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5