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

• ChemBase编号: 755537
• 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]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-18-23-17-26(16-22(23)15-25-13-5-2-6-14-25)24(28)21-11-9-20(10-12-21)19-7-3-1-4-8-19/h1,3-4,7-12,22-23,27H,2,5-6,13-18H2/t22-,23-/m1/s1
• InChIKey: HABCGAQOIVVZCC-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5032824
• LogD (pH = 7.4): 0.9231881
• 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: 2.3
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5