1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 783949
• Molecular Formular: C23H28FN5O
• Molecular Mass: 409.4997232
• Monoisotopic Mass: 409.22778876
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CNC1CN(Cc2c(F)cccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN5O/c1-30-23-9-8-18(11-20(23)14-29-17-25-16-27-29)12-26-21-6-4-10-28(15-21)13-19-5-2-3-7-22(19)24/h2-3,5,7-9,11,16-17,21,26H,4,6,10,12-15H2,1H3
• InChIKey: YAOPMKKVUUVRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2932445
• LogD (pH = 7.4): 1.161362
• Log P: 3.191121
• Molar Refractivity: 128.5186 cm^3
• Polarizability: 44.578423 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -3.36
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 7