(3R,4S)-4-[ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]oxolan-3-ol

• ChemBase编号: 560416
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(cc(sc1)CN([C@@H]1[C@@H](O)COC1)CC)CN1CCCCC1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C17H28N2O2S/c1-2-19(16-11-21-12-17(16)20)10-15-8-14(13-22-15)9-18-6-4-3-5-7-18/h8,13,16-17,20H,2-7,9-12H2,1H3/t16-,17-/m0/s1
• InChIKey: DNDUNSCMFWRJIH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-(ethyl{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}amino)tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9520993
• LogD (pH = 7.4): 0.40900052
• Log P: 2.1870265
• 摩尔折射率: 91.6311 cm^3
• 极化性: 35.821735 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.93
• LOG S: -2.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6