4-(hydroxymethyl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 573007
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: c1(c(nns1)C(C)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1snnc1C(C)C
• InChI: InChI=1S/C12H21N3O2S/c1-9(2)11-10(18-14-13-11)7-15-5-3-12(17,8-16)4-6-15/h9,16-17H,3-8H2,1-2H3
• InChIKey: SGVGTBHZQRFUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0656365
• LogD (pH = 7.4): 0.37806013
• Log P: 0.5624382
• 摩尔折射率: 72.3819 cm^3
• 极化性: 27.67424 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -0.35
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4