(3S,5R)-5-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 688485
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)[C@@H]2NC[C@H](C2)O)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-19-14-20(23-15-19)21(26)24-13-7-12-22(16-24,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19-20,23,25H,7,12-16H2/t19-,20+/m0/s1
• InChIKey: QDTDXVOHROXHDV-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,5R)-5-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S,5R)-5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8395414
• LogD (pH = 7.4): 0.52195936
• Log P: 2.2565184
• Molar Refractivity: 112.6939 cm^3
• Polarizability: 40.24212 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.73
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3