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

• ChemBase编号: 825688
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CN)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C17H21F2N5O2/c1-26-14-5-4-13(15(18)16(14)19)17(25)23-6-2-3-11(8-23)9-24-10-12(7-20)21-22-24/h4-5,10-11H,2-3,6-9,20H2,1H3
• InChIKey: SXIQRSVHEFHAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6002816
• LogD (pH = 7.4): 0.06480795
• Log P: 0.96523535
• 摩尔折射率: 103.2776 cm^3
• 极化性: 34.374756 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5