N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}cyclopentanamine

• ChemBase ID: 690907
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(cc(ccc1OC)c1ccncc1)CNC1CCCC1
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)c1ccncc1
• InChI: InChI=1S/C18H22N2O/c1-21-18-7-6-15(14-8-10-19-11-9-14)12-16(18)13-20-17-4-2-3-5-17/h6-12,17,20H,2-5,13H2,1H3
• InChIKey: AQDNEZFJYBMBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}cyclopentanamine
• Synonyms: N-(2-methoxy-5-pyridin-4-ylbenzyl)cyclopentanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.98
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.2

JChem

• Molar Refractivity: 85.1617 cm^3
• Polarizability: 34.81634 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15339682
• LogD (pH = 7.4): 1.1028862
• Log P: 3.158178