N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 642320
• 分子式: C20H29FN6O
• 平均质量: 388.4822632
• 单一同位素质量: 388.2386878
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)ncn[nH]1
• Canonical SMILES: CN(CCN(C(=O)c1ncn[nH]1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H29FN6O/c1-25(2)10-11-27(20(28)19-22-15-23-24-19)13-16-6-5-9-26(12-16)14-17-7-3-4-8-18(17)21/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H,22,23,24)
• InChIKey: QTPXRXOAYAOMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Log P: -0.37512335
• 摩尔折射率: 110.2869 cm^3
• 极化性: 40.946884 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 6.0497375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.24519
• LogD (pH = 7.4): -0.83835655

Provided by Chembridge

• Log P: 1.13
• LOG S: -3.0
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1