(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 593994
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1Cc2c(C1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-12-19-7-3-4-8-23-19)17-9-18(22(27)28)14-25(13-17)20-10-15-5-1-2-6-16(15)11-20/h1-8,17-18,20H,9-14H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: MJDBYLARDULYGA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(2,3-dihydro-1H-inden-2-yl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9786632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8423144
• LogD (pH = 7.4): -0.8163048
• Log P: -0.8162805
• Molar Refractivity: 105.3017 cm^3
• Polarizability: 40.91345 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -1.94
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5