(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)piperidin-4-ol

• ChemBase编号: 662621
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: [C@]1([C@@H](CN(CC1)CCCc1ccccc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCCc1ccccc1
• InChI: InChI=1S/C18H29NO2/c1-16-15-19(13-10-18(16,20)11-14-21-2)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,20H,6,9-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: LLDJTKWOJKMVLS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4056635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0011921
• LogD (pH = 7.4): 0.2897784
• Log P: 2.3820086
• 摩尔折射率: 87.8959 cm^3
• 极化性: 34.47301 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.44
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7