1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 381819
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: c1(nc(cs1)CO)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C14H24N2O2S/c1-10(2)7-13(18)11-3-5-16(6-4-11)14-15-12(8-17)9-19-14/h9-11,13,17-18H,3-8H2,1-2H3
• InChIKey: UJODIPBARNWXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 13.943989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1875875
• LogD (pH = 7.4): 2.1877973
• Log P: 2.1878002
• 摩尔折射率: 78.0967 cm^3
• 极化性: 30.021345 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5