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

• ChemBase编号: 435269
• 分子式: C26H27N7O
• 平均质量: 453.53888
• 单一同位素质量: 453.22770852
• SMILES: n1(nc(cn1)CNC1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C26H27N7O/c34-26(20-6-5-13-27-17-20)30-22-7-4-10-25(16-22)32-14-11-21(12-15-32)28-18-23-19-29-33(31-23)24-8-2-1-3-9-24/h1-10,13,16-17,19,21,28H,11-12,14-15,18H2,(H,30,34)
• InChIKey: AMWSJDOLMQWRED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2726377
• LogD (pH = 7.4): 2.0519552
• Log P: 2.753
• 摩尔折射率: 145.7196 cm^3
• 极化性: 50.80937 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.94
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7