(1-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 827139
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc(c(cc2)F)F)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N5O/c17-14-4-3-12(6-15(14)18)16(24)22-5-1-2-11(8-22)9-23-10-13(7-19)20-21-23/h3-4,6,10-11H,1-2,5,7-9,19H2
• InChIKey: QIJPCLSZBMTWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4426104
• LogD (pH = 7.4): 0.22247921
• Log P: 1.1229066
• 摩尔折射率: 96.8144 cm^3
• 极化性: 31.817085 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.81
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4