(4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 345006
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: C1([C@](CCN(C1)Cc1scc(C#CCO)c1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C17H25NO3S/c1-16(2)12-18(7-6-17(16,20)13-21-3)10-15-9-14(11-22-15)5-4-8-19/h9,11,19-20H,6-8,10,12-13H2,1-3H3/t17-/m1/s1
• InChIKey: YFQPDRQQFWSSMA-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1408767
• LogD (pH = 7.4): 0.6168031
• Log P: 1.7005461
• 摩尔折射率: 87.3551 cm^3
• 极化性: 34.548237 Å^3
• 极化表面积: 52.93 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: 1.51
• LOG S: -1.84
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6