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

• ChemBase编号: 345764
• 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)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1snnc1C(C)C
• InChI: InChI=1S/C12H21N3O2S/c1-9(2)11-10(18-14-13-11)6-15-5-3-4-12(17,7-15)8-16/h9,16-17H,3-8H2,1-2H3
• InChIKey: BRBCOPQFXBIJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79409826
• LogD (pH = 7.4): 0.7587883
• Log P: 1.0198412
• 摩尔折射率: 72.1611 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: 0.62
• LOG S: -0.7
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4