1-(3-phenylpropyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 369331
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: n1(c(ncc1)C1CCN(CC1)CCCc1ccccc1)Cc1ncsc1
• Canonical SMILES: c1ccc(cc1)CCCN1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H26N4S/c1-2-5-18(6-3-1)7-4-11-24-12-8-19(9-13-24)21-22-10-14-25(21)15-20-16-26-17-23-20/h1-3,5-6,10,14,16-17,19H,4,7-9,11-13,15H2
• InChIKey: ZIYVMMUBLIETIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(3-phenylpropyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4801122
• LogD (pH = 7.4): 1.4939492
• Log P: 3.6105833
• Molar Refractivity: 107.3439 cm^3
• Polarizability: 41.237263 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.4
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7