(3R,4R)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 547297
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)c1ccc(cc1)Cl
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O3/c21-16-3-1-15(2-4-16)20-6-5-17(26-20)13-22-8-7-18(19(24)14-22)23-9-11-25-12-10-23/h1-6,18-19,24H,7-14H2/t18-,19-/m1/s1
• InChIKey: GSOZRCXXGVQTHG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-(4-chlorophenyl)-2-furyl]methyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9740759
• LogD (pH = 7.4): 1.0910105
• Log P: 2.2641714
• 摩尔折射率: 102.4328 cm^3
• 极化性: 41.325603 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.34
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4