(3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,2-diphenylethyl)piperidine-3-carboxylic acid

• ChemBase ID: 460399
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: [C@@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-23(25-21-11-12-21)19-13-20(24(28)29)15-26(14-19)16-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2,(H,25,27)(H,28,29)/t19-,20+/m1/s1
• InChIKey: AXOTULNJEZVACC-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,2-diphenylethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(2,2-diphenylethyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(2,2-diphenylethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.632167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4565044
• LogD (pH = 7.4): 0.4608828
• Log P: 0.46104035
• Molar Refractivity: 112.1662 cm^3
• Polarizability: 43.728962 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.29
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7