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

• ChemBase编号: 395242
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H26FN5O/c24-21-11-5-4-10-20(21)16-29-17-22(26-27-29)23(30)25-13-19-9-6-12-28(15-19)14-18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19H,6,9,12-16H2,(H,25,30)
• InChIKey: NITYBTUYBMICJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4729916
• LogD (pH = 7.4): 2.1236777
• Log P: 3.6010084
• 摩尔折射率: 126.5334 cm^3
• 极化性: 43.395924 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7