2-fluoro-N-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 859990
• 分子式: C27H27FN6O
• 平均质量: 470.5412832
• 单一同位素质量: 470.22303773
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(NC(=O)c3c(F)cccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C27H27FN6O/c28-26-9-5-4-8-25(26)27(35)31-21-10-12-23(13-11-21)33-16-14-20(15-17-33)29-18-22-19-30-34(32-22)24-6-2-1-3-7-24/h1-13,19-20,29H,14-18H2,(H,31,35)
• InChIKey: GAUYNXRADDFOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.164102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7251458
• LogD (pH = 7.4): 3.5033348
• Log P: 4.2044
• 摩尔折射率: 148.0929 cm^3
• 极化性: 51.348316 Å^3
• 极化表面积: 75.08 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: 4.23
• LOG S: -6.85
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7