N-[(1-benzylpiperidin-3-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 658789
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22(21-17-27(25-24-21)20-11-5-2-6-12-20)23-14-19-10-7-13-26(16-19)15-18-8-3-1-4-9-18/h1,3-4,8-9,17,19-20H,2,5-7,10-16H2,(H,23,28)
• InChIKey: QHWZPFPPDYGPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-3-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-3-yl)methyl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-benzyl-3-piperidinyl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40503064
• LogD (pH = 7.4): 2.0556796
• Log P: 3.533104
• 摩尔折射率: 122.7186 cm^3
• 极化性: 42.622715 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6