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

• ChemBase编号: 544168
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C[C@@H](CN2CCOCC2)C[C@H](C1)CO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H32N2O2/c27-19-22-14-21(16-25-10-12-28-13-11-25)17-26(18-22)15-20-6-8-24(9-7-20)23-4-2-1-3-5-23/h1-9,21-22,27H,10-19H2/t21-,22-/m1/s1
• InChIKey: VQDWVRQKXABRLB-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3259746
• LogD (pH = 7.4): 0.6982109
• Log P: 2.842182
• 摩尔折射率: 115.2832 cm^3
• 极化性: 46.35097 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.58
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6