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

• ChemBase编号: 860030
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n(cc(n1)CC1CCCCC1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C20H28N6O/c21-19(27)18-7-4-10-22-20(18)25-11-8-17(9-12-25)26-14-16(23-24-26)13-15-5-2-1-3-6-15/h4,7,10,14-15,17H,1-3,5-6,8-9,11-13H2,(H2,21,27)
• InChIKey: UBUQIGVLCQKKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.449497
• LogD (pH = 7.4): 2.5967832
• Log P: 2.5990555
• 摩尔折射率: 116.8718 cm^3
• 极化性: 39.426155 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: 2.77
• LOG S: -4.25
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5