(3R,4R)-4-(hydroxymethyl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-ol

• ChemBase编号: 792460
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C19H23NO5/c1-13-2-4-15(5-3-13)25-12-18-16(7-9-24-18)19(23)20-8-6-14(11-21)17(22)10-20/h2-5,7,9,14,17,21-22H,6,8,10-12H2,1H3/t14-,17+/m1/s1
• InChIKey: VGJVFTJAFKFTKB-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1570215
• LogD (pH = 7.4): 1.1570215
• Log P: 1.1570216
• 摩尔折射率: 93.2427 cm^3
• 极化性: 35.501617 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.47
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5