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

• ChemBase编号: 703257
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H20N6OS/c1-19-18(25)15-3-2-7-20-17(15)23-8-4-14(5-9-23)24-11-16(21-22-24)13-6-10-26-12-13/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3,(H,19,25)
• InChIKey: AYJRODPQFYTIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0562134
• LogD (pH = 7.4): 2.200557
• Log P: 2.2027755
• 摩尔折射率: 113.2697 cm^3
• 极化性: 38.79484 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4