[(3R,5S)-5-(morpholin-4-ylmethyl)-1-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 347129
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@@H](CN2CCOCC2)C[C@H](C1)CO)CCCc1ccccc1
• Canonical SMILES: OC[C@H]1CN(CCCc2ccccc2)C[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C20H32N2O2/c23-17-20-13-19(14-21-9-11-24-12-10-21)15-22(16-20)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,19-20,23H,4,7-17H2/t19-,20-/m1/s1
• InChIKey: RWXVWIATDPGTDV-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3143916
• LogD (pH = 7.4): -0.60452765
• Log P: 1.9281865
• 摩尔折射率: 99.503 cm^3
• 极化性: 38.951878 Å^3
• 极化表面积: 35.94 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: 1.79
• LOG S: -2.56
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7