(3S,4R)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 531679
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc(oc1C)CN(CC)CC
• InChI: InChI=1S/C17H28N2O4/c1-4-18(5-2)9-14-8-15(12(3)23-14)17(22)19-7-6-13(11-20)16(21)10-19/h8,13,16,20-21H,4-7,9-11H2,1-3H3/t13-,16-/m1/s1
• InChIKey: YGCQVYIDFXSWST-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-4-(hydroxymethyl)-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): -2.6705039
• LogD (pH = 7.4): -0.8968267
• Log P: -0.068627656
• 摩尔折射率: 90.3153 cm^3
• 极化性: 34.119434 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.0
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6