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

• ChemBase ID: 348734
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H34N2O2/c26-18-20-17-25(16-19(20)15-24-13-7-2-8-14-24)22(27)23(11-5-6-12-23)21-9-3-1-4-10-21/h1,3-4,9-10,19-20,26H,2,5-8,11-18H2/t19-,20-/m1/s1
• InChIKey: SWGRVSKXBKHQCX-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1-phenylcyclopentanecarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1-phenylcyclopentanecarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(1-phenylcyclopentyl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65238595
• LogD (pH = 7.4): 0.76151526
• Log P: 2.6804276
• Molar Refractivity: 109.4693 cm^3
• Polarizability: 42.806263 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.51
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5