{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 341482
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(c(nns1)C)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1snnc1C
• InChI: InChI=1S/C13H23N3OS/c1-3-5-13(10-17)6-4-7-16(9-13)8-12-11(2)14-15-18-12/h17H,3-10H2,1-2H3
• InChIKey: ZOZNQRWFGNCHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• Log P: 2.17
• LOG S: -2.01
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 75.2627 cm^3
• 极化性: 28.85684 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.071272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2685864
• LogD (pH = 7.4): 1.4523981
• Log P: 1.9688958