4-(benzyloxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one

• ChemBase编号: 608917
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)CCCOCc2ccccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCCOCc1ccccc1
• InChI: InChI=1S/C18H27NO3/c1-15-13-19(11-10-18(15,2)21)17(20)9-6-12-22-14-16-7-4-3-5-8-16/h3-5,7-8,15,21H,6,9-14H2,1-2H3/t15-,18+/m1/s1
• InChIKey: HNPJZMMLMVKYSB-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• 别名: (3R*,4S*)-1-[4-(benzyloxy)butanoyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5710489
• LogD (pH = 7.4): 1.5710491
• Log P: 1.5710491
• 摩尔折射率: 87.5586 cm^3
• 极化性: 34.212196 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6