(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 716792
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H33NO3/c1-17-15-22(12-10-21(17,23)11-13-24-2)16-18-6-5-9-20(14-18)25-19-7-3-4-8-19/h5-6,9,14,17,19,23H,3-4,7-8,10-13,15-16H2,1-2H3/t17-,21-/m1/s1
• InChIKey: RYOYTRAHMHQRAQ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[3-(cyclopentyloxy)benzyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.110367686
• LogD (pH = 7.4): 1.620123
• Log P: 2.8458092
• 摩尔折射率: 101.4163 cm^3
• 极化性: 40.006893 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: 2.81
• LOG S: -3.13
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7