2-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 610843
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1nc(cn1CC1CCN(c2c(C(=O)NC)cccn2)CC1)CO
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C16H22N6O2/c1-17-16(24)14-3-2-6-18-15(14)21-7-4-12(5-8-21)9-22-10-13(11-23)19-20-22/h2-3,6,10,12,23H,4-5,7-9,11H2,1H3,(H,17,24)
• InChIKey: CAAMIDKSYBMRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.017092107
• LogD (pH = 7.4): 0.16175619
• Log P: 0.16398071
• 摩尔折射率: 102.5114 cm^3
• 极化性: 33.52446 Å^3
• 极化表面积: 96.17 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: 2
• Log P: -0.26
• LOG S: -2.7
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5