methyl 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridine-2-carboxylate

• ChemBase ID: 741029
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H20FN3O2/c1-27-21(26)20-4-2-3-19(24-20)15-25(14-17-9-11-23-12-10-17)13-16-5-7-18(22)8-6-16/h2-12H,13-15H2,1H3
• InChIKey: HMQKBYDSPSPLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridine-2-carboxylate
• Synonyms: methyl 6-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.545167
• LogD (pH = 7.4): 3.3139136
• Log P: 3.3417451
• Molar Refractivity: 100.8596 cm^3
• Polarizability: 38.841454 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -1.51
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 8