3-(furan-2-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one

• ChemBase编号: 724637
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: N1(C(=O)CCc2occc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1ccco1
• InChI: InChI=1S/C14H21NO3/c1-11-10-15(8-7-14(11,2)17)13(16)6-5-12-4-3-9-18-12/h3-4,9,11,17H,5-8,10H2,1-2H3/t11-,14+/m1/s1
• InChIKey: SXIIKLCWUJEFOT-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-furyl)propanoyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6782711
• LogD (pH = 7.4): 0.6782713
• Log P: 0.6782713
• 摩尔折射率: 68.906 cm^3
• 极化性: 26.720879 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.43
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3