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

• ChemBase编号: 699012
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1F)CC
• InChI: InChI=1S/C19H26FN5O/c1-3-24(4-2)19(26)18-14-25(22-21-18)16-9-7-11-23(13-16)12-15-8-5-6-10-17(15)20/h5-6,8,10,14,16H,3-4,7,9,11-13H2,1-2H3
• InChIKey: CSQSLJYYKJIITC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76585937
• LogD (pH = 7.4): 2.4081142
• Log P: 2.7690728
• 摩尔折射率: 111.3747 cm^3
• 极化性: 37.505608 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.25
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4