N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-propylpiperidin-4-amine

• ChemBase ID: 461357
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1(cncc1)CC(NC1CCN(CC1)CCC)c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H28N4/c1-2-11-22-12-8-18(9-13-22)21-19(15-23-14-10-20-16-23)17-6-4-3-5-7-17/h3-7,10,14,16,18-19,21H,2,8-9,11-13,15H2,1H3
• InChIKey: KXIXCOVZWOJXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-propylpiperidin-4-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-1-propylpiperidin-4-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-propylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1535184
• LogD (pH = 7.4): -0.38660002
• Log P: 2.4044251
• Molar Refractivity: 95.6404 cm^3
• Polarizability: 37.428215 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.47
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7