N-{[3-(difluoromethoxy)phenyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680755
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1nnn(c1)CC1CCCNC1)F
• InChI: InChI=1S/C17H21F2N5O2/c18-17(19)26-14-5-1-3-12(7-14)9-21-16(25)15-11-24(23-22-15)10-13-4-2-6-20-8-13/h1,3,5,7,11,13,17,20H,2,4,6,8-10H2,(H,21,25)
• InChIKey: HQOCWOVXCWHZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(difluoromethoxy)benzyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1111248
• LogD (pH = 7.4): -0.639313
• Log P: 1.9652311
• 摩尔折射率: 102.8818 cm^3
• 极化性: 34.375225 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.96
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6