4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 728673
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: C(=O)(N1CCC(NC(=O)CCc2nc(sc2)N)CC1)Nc1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)Nc1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C18H23N5O2S/c19-17-21-15(12-26-17)6-7-16(24)20-14-8-10-23(11-9-14)18(25)22-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H2,19,21)(H,20,24)(H,22,25)
• InChIKey: OWIDUTWFZOMQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[3-(2-amino-1,3-thiazol-4-yl)propanamido]-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{[3-(2-amino-1,3-thiazol-4-yl)propanoyl]amino}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417538
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96060866
• LogD (pH = 7.4): 1.0208989
• Log P: 1.0217285
• Molar Refractivity: 102.4979 cm^3
• Polarizability: 38.255775 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.41
• LOG S: -2.27
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5