[(3R,5S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 782772
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2cc(c(cc2C)OC)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H34N2O3/c1-16-9-21(25-3)17(2)8-20(16)14-23-12-18(10-19(13-23)15-24)11-22-4-6-26-7-5-22/h8-9,18-19,24H,4-7,10-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: AUZQGXJDYLVUNV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-(4-methoxy-2,5-dimethylbenzyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1200826
• LogD (pH = 7.4): 0.005221625
• Log P: 2.0641282
• 摩尔折射率: 106.6926 cm^3
• 极化性: 41.378498 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.95
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6