1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 669538
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2F)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1c(F)cccc1F)CC
• InChI: InChI=1S/C19H25F2N5O/c1-3-25(4-2)19(27)18-13-26(23-22-18)14-7-6-10-24(11-14)12-15-16(20)8-5-9-17(15)21/h5,8-9,13-14H,3-4,6-7,10-12H2,1-2H3
• InChIKey: WTJAGMBXNQJJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,6-difluorobenzyl)-3-piperidinyl]-N,N-diethyl-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): 1.674968
• LogD (pH = 7.4): 2.8305626
• Log P: 2.9117746
• 摩尔折射率: 111.5911 cm^3
• 极化性: 37.230717 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: 3.39
• LOG S: -3.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4