{3-ethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 609605
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: n1c(csc1CN1CC(CO)(CCC1)CC)c1ccccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N2OS/c1-2-18(14-21)9-6-10-20(13-18)11-17-19-16(12-22-17)15-7-4-3-5-8-15/h3-5,7-8,12,21H,2,6,9-11,13-14H2,1H3
• InChIKey: GJAKZPBGCUWDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1120859
• LogD (pH = 7.4): 2.8534098
• Log P: 3.4368148
• 摩尔折射率: 91.2877 cm^3
• 极化性: 37.063614 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.96
• LOG S: -3.88
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5