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

• ChemBase编号: 453512
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(cc(n1)CN1CCC(C(=O)NCc2ncccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nnn(c1)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C21H24N6O/c28-21(23-14-18-6-4-5-11-22-18)17-9-12-26(13-10-17)15-19-16-27(25-24-19)20-7-2-1-3-8-20/h1-8,11,16-17H,9-10,12-15H2,(H,23,28)
• InChIKey: IQYZGDAJSMRLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22400966
• LogD (pH = 7.4): 1.6249645
• Log P: 1.7791739
• 摩尔折射率: 107.8315 cm^3
• 极化性: 41.95714 Å^3
• 极化表面积: 75.94 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: 0.86
• LOG S: -1.38
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6