[(3S,5R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 408619
• 分子式: C20H34N2O2S
• 平均质量: 366.56116
• 单一同位素质量: 366.23409934
• SMILES: c1(oc(cc1)CN1C[C@H](C[C@@H](C1)CO)CN(C)C)SC1CCCCC1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H34N2O2S/c1-21(2)11-16-10-17(15-23)13-22(12-16)14-18-8-9-20(24-18)25-19-6-4-3-5-7-19/h8-9,16-17,19,23H,3-7,10-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: WHHGPGORCGCXLJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-{[5-(cyclohexylthio)-2-furyl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8979355
• LogD (pH = 7.4): 0.21678557
• Log P: 2.7829266
• 摩尔折射率: 106.5882 cm^3
• 极化性: 41.93586 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.22
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7