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

• ChemBase编号: 639768
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CCC(CC2)(c2cnccc2)O)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C17H21N3O2S/c1-3-14-19-12(2)15(23-14)16(21)20-9-6-17(22,7-10-20)13-5-4-8-18-11-13/h4-5,8,11,22H,3,6-7,9-10H2,1-2H3
• InChIKey: TUIJJAIXDWSOGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7115196
• LogD (pH = 7.4): 0.7653277
• Log P: 0.7660702
• 摩尔折射率: 89.651 cm^3
• 极化性: 34.13397 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3