N-(2,5-difluorophenyl)-3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 762686
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2cc(ccc2F)F)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2N5O2/c1-26-11-14-10-24(22-21-14)9-12-3-2-6-23(8-12)17(25)20-16-7-13(18)4-5-15(16)19/h4-5,7,10,12H,2-3,6,8-9,11H2,1H3,(H,20,25)
• InChIKey: MYWYDJXZZFCGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluorophenyl)-3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-difluorophenyl)-3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(2,5-difluorophenyl)-3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.191894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9264376
• LogD (pH = 7.4): 1.9263728
• Log P: 1.9264394
• 摩尔折射率: 104.3694 cm^3
• 极化性: 34.218754 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.41
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5