2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]pyridine

• ChemBase ID: 552161
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1c(c2cnc(cc2)OC)ccc(CN2CCCC2)c1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C16H19N3O/c1-20-16-7-5-14(11-18-16)15-6-4-13(10-17-15)12-19-8-2-3-9-19/h4-7,10-11H,2-3,8-9,12H2,1H3
• InChIKey: SUPHMVQUINWJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]pyridine
• IUPAC Traditional name: 2-methoxy-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]pyridine
• Synonyms: 6'-methoxy-5-(pyrrolidin-1-ylmethyl)-2,3'-bipyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.86524224
• LogD (pH = 7.4): 0.7098863
• Log P: 2.354957
• Molar Refractivity: 79.3688 cm^3
• Polarizability: 32.043797 Å^3
• Polar Surface Area: 38.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -2.41
• Polar Surface Area: 38.25 Å^2