[(3S,5R)-5-[(dimethylamino)methyl]-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 500209
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(oc(cc1)CN1C[C@H](C[C@@H](C1)CO)CN(C)C)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O3/c1-22(2)11-16-10-17(15-24)13-23(12-16)14-20-8-9-21(26-20)18-4-6-19(25-3)7-5-18/h4-9,16-17,24H,10-15H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RCXHQVIAKJBZMQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[5-(4-methoxyphenyl)-2-furyl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4585335
• LogD (pH = 7.4): -0.96890765
• Log P: 1.8832589
• 摩尔折射率: 104.9403 cm^3
• 极化性: 42.03631 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.28
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7