(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-phenylphenyl)methyl]piperidin-4-ol

• ChemBase编号: 616683
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(c2ccccc2)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H29NO2/c1-18-16-23(13-11-22(18,24)12-14-25-2)17-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,15,18,24H,11-14,16-17H2,1-2H3/t18-,22-/m1/s1
• InChIKey: MYVVEMSFQFKQOH-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-phenylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-phenylphenyl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-1-(biphenyl-3-ylmethyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.023244452
• LogD (pH = 7.4): 1.5358605
• Log P: 3.296004
• 摩尔折射率: 103.6761 cm^3
• 极化性: 41.8822 Å^3
• 极化表面积: 32.7 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: 3.16
• LOG S: -3.37
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6