1-(4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 777733
• 分子式: C16H25NO3S
• 平均质量: 311.4396
• 单一同位素质量: 311.15551467
• SMILES: c1(scc(c1)CN1CC([C@](CC1)(O)COC)(C)C)C(=O)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H25NO3S/c1-12(18)14-7-13(9-21-14)8-17-6-5-16(19,11-20-4)15(2,3)10-17/h7,9,19H,5-6,8,10-11H2,1-4H3/t16-/m1/s1
• InChIKey: XYPPBMXHADJDOB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.530072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13336799
• LogD (pH = 7.4): 1.3459562
• Log P: 1.5516994
• 摩尔折射率: 85.3101 cm^3
• 极化性: 33.265587 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.28
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5