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

• ChemBase编号: 690169
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(nc(cs1)CO)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1scc(n1)CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N2O3S/c1-23-16-4-2-14(3-5-16)10-18(13-22)6-8-20(9-7-18)17-19-15(11-21)12-24-17/h2-5,12,21-22H,6-11,13H2,1H3
• InChIKey: QCXXQQZQVCNXFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3156044
• LogD (pH = 7.4): 2.3158143
• Log P: 2.315817
• 摩尔折射率: 95.5616 cm^3
• 极化性: 36.529556 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 1.0
• LOG S: -2.6
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6