(3R,4R)-1-[2-(benzyloxy)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 697869
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: [C@]1([C@@H](CN(CC1)CCOCc1ccccc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCOCc1ccccc1
• InChI: InChI=1S/C18H29NO3/c1-16-14-19(10-8-18(16,20)9-12-21-2)11-13-22-15-17-6-4-3-5-7-17/h3-7,16,20H,8-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: PDRWDMDOQVCXQO-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(benzyloxy)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(benzyloxy)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(benzyloxy)ethyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.47012
• LogD (pH = 7.4): 0.21344371
• Log P: 1.6018032
• 摩尔折射率: 89.5834 cm^3
• 极化性: 35.224445 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.71
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8