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

• ChemBase编号: 619243
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(nc(cs1)CO)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C17H22N2O2S/c1-13-4-6-16(7-5-13)21-11-14-3-2-8-19(9-14)17-18-15(10-20)12-22-17/h4-7,12,14,20H,2-3,8-11H2,1H3
• InChIKey: LPZHLXFGXBVHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4060328
• LogD (pH = 7.4): 3.406242
• Log P: 3.4062448
• 摩尔折射率: 89.2066 cm^3
• 极化性: 34.05357 Å^3
• 极化表面积: 45.59 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: 2.11
• LOG S: -3.32
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5