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

• ChemBase编号: 493709
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-2-15-12-25-17(21-15)10-20-18(24)14-3-4-16(19-9-14)22-7-5-13(11-23)6-8-22/h3-4,9,12-13,23H,2,5-8,10-11H2,1H3,(H,20,24)
• InChIKey: RGBLGMLWCQJQGI-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-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[4-(hydroxymethyl)-1-piperidinyl]nicotinamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.89
• LOG S: -5.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.5100857
• LogD (pH = 7.4): 1.5981343
• Log P: 1.5993898
• 摩尔折射率: 99.527 cm^3
• 极化性: 37.189 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.278765
• 质子受体: 5
• 质子供体: 2