4-(benzyloxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one

• ChemBase编号: 645712
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)CCCOCc2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C18H27NO4/c1-2-18(22)10-11-19(13-16(18)20)17(21)9-6-12-23-14-15-7-4-3-5-8-15/h3-5,7-8,16,20,22H,2,6,9-14H2,1H3/t16-,18-/m1/s1
• InChIKey: AHWTXCPPBKXXPS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(benzyloxy)butanoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9239531
• LogD (pH = 7.4): 0.9239528
• Log P: 0.9239533
• 摩尔折射率: 88.7633 cm^3
• 极化性: 34.84068 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.11
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7