1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 678015
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCC(CC2)(c2cnccc2)O)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)(O)c1cccnc1)N
• InChI: InChI=1S/C16H20N4O2S/c1-2-12-13(23-15(17)19-12)14(21)20-8-5-16(22,6-9-20)11-4-3-7-18-10-11/h3-4,7,10,22H,2,5-6,8-9H2,1H3,(H2,17,19)
• InChIKey: WCFMKMVVCJPYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.781448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4418353
• LogD (pH = 7.4): 0.4975625
• Log P: 0.49832952
• 摩尔折射率: 89.384 cm^3
• 极化性: 33.528194 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.46
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3