(3R,4R)-4-ethyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 817233
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H28N2O4/c1-2-18(23)7-10-20(13-16(18)21)17(22)14-5-8-19(9-6-14)12-15-4-3-11-24-15/h3-4,11,14,16,21,23H,2,5-10,12-13H2,1H3/t16-,18-/m1/s1
• InChIKey: DLWMKZLCTIMBSL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3819065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5499167
• LogD (pH = 7.4): -0.77614117
• Log P: 0.119273365
• 摩尔折射率: 90.9727 cm^3
• 极化性: 35.51667 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.76
• LOG S: -2.3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4