(3R,4R)-4-(hydroxymethyl)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 771339
• 分子式: C15H25NO2S
• 平均质量: 283.4295
• 单一同位素质量: 283.16060005
• SMILES: s1c(ccc1CC(C)C)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C15H25NO2S/c1-11(2)7-13-3-4-14(19-13)8-16-6-5-12(10-17)15(18)9-16/h3-4,11-12,15,17-18H,5-10H2,1-2H3/t12-,15+/m1/s1
• InChIKey: ZQQBQQBLLKNAOT-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(5-isobutyl-2-thienyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50413424
• LogD (pH = 7.4): 1.2418784
• Log P: 2.3948545
• 摩尔折射率: 80.0255 cm^3
• 极化性: 31.191301 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 2.09
• LOG S: -2.04
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5