1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 769471
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-19-17-21-13(3)15(25-17)16(23)22-9-7-18(24,8-10-22)14-6-5-12(2)11-20-14/h5-6,11,24H,4,7-10H2,1-3H3,(H,19,21)
• InChIKey: ZUPVLSXGHJZEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2368051
• LogD (pH = 7.4): 1.3538417
• Log P: 1.3555775
• 摩尔折射率: 99.6683 cm^3
• 极化性: 37.120937 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4