[(3R,5R)-1-(4-phenylbenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 533291
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-18-20-14-19(15-25-12-4-5-13-25)16-26(17-20)24(28)23-10-8-22(9-11-23)21-6-2-1-3-7-21/h1-3,6-11,19-20,27H,4-5,12-18H2/t19-,20-/m1/s1
• InChIKey: WXZKOMFPBONGRX-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(4-phenylbenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(4-phenylbenzoyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(biphenyl-4-ylcarbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5692402
• LogD (pH = 7.4): 0.69312674
• Log P: 2.8230755
• 摩尔折射率: 114.0788 cm^3
• 极化性: 45.09584 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.78
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5