2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-4-amine

• ChemBase ID: 783641
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(C(c2ccc(c3cc(N)ccn3)cc2)C)CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1nccc(c1)N)N1CCCCC1
• InChI: InChI=1S/C18H23N3/c1-14(21-11-3-2-4-12-21)15-5-7-16(8-6-15)18-13-17(19)9-10-20-18/h5-10,13-14H,2-4,11-12H2,1H3,(H2,19,20)
• InChIKey: VRESRDYBBFEJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-4-amine
• IUPAC Traditional name: 2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-4-amine
• Synonyms: 2-[4-(1-piperidin-1-ylethyl)phenyl]pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.649376
• LogD (pH = 7.4): 0.19352221
• Log P: 3.168061
• Molar Refractivity: 88.4692 cm^3
• Polarizability: 35.30764 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -2.61
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3