1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 548817
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C17H27NO3S/c1-14-13-18(10-8-17(14,20)9-11-21-2)16(19)7-3-5-15-6-4-12-22-15/h4,6,12,14,20H,3,5,7-11,13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: GUWLJFXVTJZUBN-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(2-thienyl)butanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7875581
• LogD (pH = 7.4): 1.7875583
• Log P: 1.7875584
• 摩尔折射率: 89.1663 cm^3
• 极化性: 34.726162 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7