(3R,4R)-4-amino-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol

• ChemBase编号: 559668
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(oc(cc1)CN1C[C@H]([C@@H](CC1)N)O)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C17H22N2O2S/c1-12-2-5-14(6-3-12)22-17-7-4-13(21-17)10-19-9-8-15(18)16(20)11-19/h2-7,15-16,20H,8-11,18H2,1H3/t15-,16-/m1/s1
• InChIKey: HYOHTDKIPPPISD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6627725
• LogD (pH = 7.4): -0.071254425
• Log P: 2.2872343
• 摩尔折射率: 90.4491 cm^3
• 极化性: 35.58978 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.74
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4