3,3-diphenyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 679347
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1(C(=O)[C@@H]2NCCC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)[C@H]1CCCN1
• InChI: InChI=1S/C22H26N2O/c25-21(20-13-7-15-23-20)24-16-8-14-22(17-24,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20,23H,7-8,13-17H2/t20-/m1/s1
• InChIKey: DCQGEXRHSWCESM-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 3,3-diphenyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidine
• Synonyms: 3,3-diphenyl-1-D-prolylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19724594
• LogD (pH = 7.4): 1.0459492
• Log P: 3.4042158
• Molar Refractivity: 111.376 cm^3
• Polarizability: 39.64927 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.93
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3