3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 565808
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C21H29N5O2/c1-15-3-2-4-17(11-15)25-20(27)6-5-16-7-9-26(10-8-16)21(28)19(22)12-18-13-23-14-24-18/h2-4,11,13-14,16,19H,5-10,12,22H2,1H3,(H,23,24)(H,25,27)/t19-/m0/s1
• InChIKey: RWWYFXVAZJGHMT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• Synonyms: 3-(1-L-histidylpiperidin-4-yl)-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06082
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4019971
• LogD (pH = 7.4): 0.705632
• Log P: 1.283382
• Molar Refractivity: 109.9854 cm^3
• Polarizability: 41.962517 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -2.96
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 7