1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 205428
• Molecular Formular: C23H26ClN3O3
• Molecular Mass: 427.92384
• Monoisotopic Mass: 427.16626939
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)N.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C23H25N3O3.ClH/c24-19(14-16-15-25-20-9-5-4-8-18(16)20)21(27)26-12-10-23(11-13-26,22(28)29)17-6-2-1-3-7-17;/h1-9,15,19,25H,10-14,24H2,(H,28,29);1H/t19-;/m0./s1
• InChIKey: QVNFCWXPIFHMNA-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164261338
• PubChem CID: 52993983

CALCULATED PROPERTIES

• Acid pKa: 4.110097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.31254575
• LogD (pH = 7.4): 0.22718723
• Log P: 0.31922218
• Molar Refractivity: 110.7963 cm^3
• Polarizability: 44.216972 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds