4-benzyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 542333
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C22H25N5O/c1-16-23-21(26-25-16)19-7-9-20(10-8-19)24-22(28)27-13-11-18(12-14-27)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: JRXIKMNTUOFZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-benzyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-benzyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.571096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.107949
• LogD (pH = 7.4): 3.109157
• Log P: 3.109434
• 摩尔折射率: 123.491 cm^3
• 极化性: 42.30891 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4