{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 322316
• Molecular Formular: C25H32FN5O
• Molecular Mass: 437.5528832
• Monoisotopic Mass: 437.25908889
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(F)ccc1n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C25H32FN5O/c1-32-16-15-29-13-7-22(8-14-29)19-30(18-21-5-10-27-11-6-21)20-23-17-24(26)3-4-25(23)31-12-2-9-28-31/h2-6,9-12,17,22H,7-8,13-16,18-20H2,1H3
• InChIKey: RALZCSFHRWCRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.298721
• LogD (pH = 7.4): -0.11438933
• Log P: 3.090395
• Molar Refractivity: 126.9471 cm^3
• Polarizability: 49.018692 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.36
• LOG S: -2.13
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 9