N-(1-benzylpiperidin-4-yl)-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 863297
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H23F2N5O/c23-19-7-4-8-20(24)18(19)14-29-15-21(26-27-29)22(30)25-17-9-11-28(12-10-17)13-16-5-2-1-3-6-16/h1-8,15,17H,9-14H2,(H,25,30)
• InChIKey: BQNYAZPNQKWHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36555937
• LogD (pH = 7.4): 2.1166604
• Log P: 3.241553
• 摩尔折射率: 122.0306 cm^3
• 极化性: 41.26225 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: 2.62
• LOG S: -4.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6