8-methoxy-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]quinoline

• ChemBase ID: 477539
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c(N2CCN(Cc3ncccc3)CC2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O/c1-25-18-7-4-5-16-8-9-19(22-20(16)18)24-13-11-23(12-14-24)15-17-6-2-3-10-21-17/h2-10H,11-15H2,1H3
• InChIKey: BWKSNGYMCMJNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]quinoline
• IUPAC Traditional name: 8-methoxy-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]quinoline
• Synonyms: 8-methoxy-2-[4-(2-pyridinylmethyl)-1-piperazinyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0062575
• LogD (pH = 7.4): 3.0511658
• Log P: 3.1111228
• Molar Refractivity: 99.1682 cm^3
• Polarizability: 39.33685 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -1.51
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4