[3-(1H-imidazol-1-yl)propyl](2-phenylethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 455214
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: n1cn(cc1)CCCN(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cn1)CN(CCc1ccccc1)CCCn1ccnc1
• InChI: InChI=1S/C20H24N4/c1-2-6-19(7-3-1)9-14-23(17-20-8-4-10-21-16-20)12-5-13-24-15-11-22-18-24/h1-4,6-8,10-11,15-16,18H,5,9,12-14,17H2
• InChIKey: PWIMNJPXONMUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl](2-phenylethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl](2-phenylethyl)(pyridin-3-ylmethyl)amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.88351 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1795896
• LogD (pH = 7.4): 0.71809506
• Log P: 2.6769912
• Molar Refractivity: 98.6173 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -1.67