N-({3-[(3-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}methyl)acetamide

• ChemBase编号: 669220
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(n(nc(n1)Cc1cc(Cl)ccc1)C1CCN(CC1)C)CNC(=O)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CNC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-13(25)20-12-18-21-17(11-14-4-3-5-15(19)10-14)22-24(18)16-6-8-23(2)9-7-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: OSEHQXZLGVYXAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9573965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.23354
• LogD (pH = 7.4): 0.5303085
• Log P: 1.7654815
• 摩尔折射率: 110.9819 cm^3
• 极化性: 37.9836 Å^3
• 极化表面积: 63.05 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: 1.48
• LOG S: -3.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5