(3R,4R)-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 727966
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: c1(cc(ccc1OC)C(C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C20H33NO3/c1-15(2)17-6-7-19(24-5)18(12-17)14-21-10-8-20(22,9-11-23-4)16(3)13-21/h6-7,12,15-16,22H,8-11,13-14H2,1-5H3/t16-,20-/m1/s1
• InChIKey: FELCLGVGRFEMOT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-isopropyl-2-methoxyphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(5-isopropyl-2-methoxybenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09335079
• LogD (pH = 7.4): 1.66631
• Log P: 2.7361166
• 摩尔折射率: 99.1939 cm^3
• 极化性: 38.815533 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.66
• LOG S: -2.91
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7