3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide

• ChemBase ID: 690452
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H21N5OS/c16-14(21)3-6-19-5-1-2-12(8-19)15-17-4-7-20(15)9-13-10-22-11-18-13/h4,7,10-12H,1-3,5-6,8-9H2,(H2,16,21)
• InChIKey: ZEVHCEFZLDZCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide
• IUPAC Traditional name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propanamide
• Synonyms: 3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.147427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2970972
• LogD (pH = 7.4): -1.313567
• Log P: 0.21684109
• Molar Refractivity: 85.8275 cm^3
• Polarizability: 32.95839 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.11
• LOG S: -1.89
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6