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

• ChemBase编号: 473849
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c(C(=O)N)cccn1)N1CC(Cn2nnc(c2)COC)CCC1
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H22N6O2/c1-24-11-13-10-22(20-19-13)9-12-4-3-7-21(8-12)16-14(15(17)23)5-2-6-18-16/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,17,23)
• InChIKey: IUVBMNDVJOQEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.476001
• LogD (pH = 7.4): 0.6227258
• Log P: 0.62498784
• 摩尔折射率: 102.2671 cm^3
• 极化性: 33.594467 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.13
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6