N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 521772
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCC(CC2)O)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCC(CC1)O
• InChI: InChI=1S/C17H22N4O2S/c1-2-13-11-24-16(20-13)10-19-17(23)12-3-4-15(18-9-12)21-7-5-14(22)6-8-21/h3-4,9,11,14,22H,2,5-8,10H2,1H3,(H,19,23)
• InChIKey: DNEGIJCRCWHLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxy-1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.252602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0497856
• LogD (pH = 7.4): 1.1375383
• Log P: 1.138789
• 摩尔折射率: 94.709 cm^3
• 极化性: 35.355576 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.27
• LOG S: -5.23
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4