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

• ChemBase编号: 638821
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(nc(cs1)CO)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O3S/c1-23-16-5-2-4-14(8-16)9-18(13-22)6-3-7-20(12-18)17-19-15(10-21)11-24-17/h2,4-5,8,11,21-22H,3,6-7,9-10,12-13H2,1H3
• InChIKey: LATFPNMJDHEEJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4715135
• LogD (pH = 7.4): 2.471722
• Log P: 2.4717245
• 摩尔折射率: 95.4076 cm^3
• 极化性: 36.530125 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: 0.95
• LOG S: -2.55
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6