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

• ChemBase编号: 775720
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H34N2O2/c26-18-20-14-19(15-24-12-6-7-13-24)16-25(17-20)22(27)23(10-4-5-11-23)21-8-2-1-3-9-21/h1-3,8-9,19-20,26H,4-7,10-18H2/t19-,20-/m1/s1
• InChIKey: RAOZPNHKAVFRBS-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(1-phenylcyclopentanecarbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(1-phenylcyclopentanecarbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(1-phenylcyclopentyl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7160261
• LogD (pH = 7.4): 0.5324807
• Log P: 2.6804276
• 摩尔折射率: 109.4693 cm^3
• 极化性: 42.806263 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: 2.89
• LOG S: -5.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5