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

• ChemBase编号: 746464
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-2-14-12-25-17(21-14)10-20-18(24)13-6-7-16(19-9-13)22-8-4-3-5-15(22)11-23/h6-7,9,12,15,23H,2-5,8,10-11H2,1H3,(H,20,24)
• InChIKey: FMYWSGXRVFFPOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.233623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9614103
• LogD (pH = 7.4): 2.039659
• Log P: 2.0407608
• 摩尔折射率: 99.0892 cm^3
• 极化性: 37.18882 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.35
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5