(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(thiophen-3-ylmethyl)piperidin-4-ol

• ChemBase编号: 820730
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: [C@]1([C@@H](CN(Cc2cscc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C16H25NO2S/c1-13-10-17(11-14-4-9-20-12-14)6-5-16(13,18)15-2-7-19-8-3-15/h4,9,12-13,15,18H,2-3,5-8,10-11H2,1H3/t13-,16+/m1/s1
• InChIKey: GDEJMBBYTDWLMZ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(thiophen-3-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(thiophen-3-ylmethyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(3-thienylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2274487
• LogD (pH = 7.4): 0.4594021
• Log P: 1.8380233
• 摩尔折射率: 83.0303 cm^3
• 极化性: 32.45463 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3