[3-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 508865
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: n1c(csc1C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1csc(n1)C
• InChI: InChI=1S/C14H24N2O2S/c1-12-15-13(9-19-12)8-16-6-3-4-14(10-16,11-17)5-7-18-2/h9,17H,3-8,10-11H2,1-2H3
• InChIKey: POSWKVXFZUWNKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0409557
• LogD (pH = 7.4): 0.494905
• Log P: 0.7415572
• 摩尔折射率: 77.7949 cm^3
• 极化性: 30.39813 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.67
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6