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

• ChemBase编号: 343187
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1nc(cn1CC1CCN(c2c(C(=O)N)cccn2)CC1)C1CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C17H22N6O/c18-16(24)14-2-1-7-19-17(14)22-8-5-12(6-9-22)10-23-11-15(20-21-23)13-3-4-13/h1-2,7,11-13H,3-6,8-10H2,(H2,18,24)
• InChIKey: CIVIYZSOPCEYJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3874589
• LogD (pH = 7.4): 1.5350704
• Log P: 1.5373489
• 摩尔折射率: 103.3117 cm^3
• 极化性: 33.916748 Å^3
• 极化表面积: 89.93 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: 1.18
• LOG S: -2.59
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5