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

• ChemBase编号: 854754
• 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(cc(cc2)F)F)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1F)F)CC
• InChI: InChI=1S/C19H25F2N5O/c1-3-25(4-2)19(27)18-13-26(23-22-18)16-6-5-9-24(12-16)11-14-7-8-15(20)10-17(14)21/h7-8,10,13,16H,3-6,9,11-12H2,1-2H3
• InChIKey: ODFLTEGIIVDJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,4-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): 1.5094677
• LogD (pH = 7.4): 2.7952847
• Log P: 2.9117746
• 摩尔折射率: 111.5911 cm^3
• 极化性: 37.23086 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: -3.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4