2-{3-[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 406078
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: n1c(n(nc1C(C)C)c1ccc(cc1)Cl)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1nc(nn1c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C18H24ClN5O/c1-12(2)17-21-18(13-4-3-9-23(10-13)11-16(20)25)24(22-17)15-7-5-14(19)6-8-15/h5-8,12-13H,3-4,9-11H2,1-2H3,(H2,20,25)
• InChIKey: BEFXXHXNAPYOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(4-chlorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[1-(4-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.512491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.795142
• LogD (pH = 7.4): 3.0032918
• Log P: 3.0969465
• 摩尔折射率: 100.1442 cm^3
• 极化性: 38.64257 Å^3

Provided by Chembridge

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.47