2-ethyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 679577
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-17-22-14(2)18(25-17)19(24)21-13-16(15-8-7-9-20-12-15)23-10-5-4-6-11-23/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: WWWVOWGJNAOJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.886065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5610682
• LogD (pH = 7.4): 2.0301802
• Log P: 2.2293437
• 摩尔折射率: 100.9717 cm^3
• 极化性: 38.697224 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.45
• LOG S: -1.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6