(2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 525312
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H31N3O3/c22-20(26)19(14-15-6-8-18(25)9-7-15)23-21(27)16-10-12-24(13-11-16)17-4-2-1-3-5-17/h6-9,16-17,19,25H,1-5,10-14H2,(H2,22,26)(H,23,27)/t19-/m0/s1
• InChIKey: ASEIBDRJSPYAQR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-[(1-cyclohexylpiperidin-4-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.406687
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3921313
• LogD (pH = 7.4): -0.5222705
• Log P: 1.163894
• Molar Refractivity: 105.1037 cm^3
• Polarizability: 41.042706 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.26
• LOG S: -3.27
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6