(3R,4R)-4-ethyl-1-[4-(furan-2-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 716731
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C18H21NO4/c1-2-18(22)9-10-19(12-16(18)20)17(21)14-7-5-13(6-8-14)15-4-3-11-23-15/h3-8,11,16,20,22H,2,9-10,12H2,1H3/t16-,18-/m1/s1
• InChIKey: VODGBEPUJVBTQH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-(furan-2-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-(furan-2-yl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[4-(2-furyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4095742
• LogD (pH = 7.4): 1.4095738
• Log P: 1.4095743
• 摩尔折射率: 86.4405 cm^3
• 极化性: 34.37486 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3