2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 375950
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(Cc2cnc(cc2)OC)C(CCc2ncccc2)CCCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H25N3O/c1-23-19-11-8-16(14-21-19)15-22-13-5-3-7-18(22)10-9-17-6-2-4-12-20-17/h2,4,6,8,11-12,14,18H,3,5,7,9-10,13,15H2,1H3
• InChIKey: XKVWVRXFEQUOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• Synonyms: 2-methoxy-5-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11183449
• LogD (pH = 7.4): 1.8493133
• Log P: 3.1578362
• Molar Refractivity: 92.4206 cm^3
• Polarizability: 36.109516 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -1.62
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6