N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 511623
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-27(22-10-5-13-28(18-22)17-21-8-2-3-11-23(21)25)24(30)20-9-4-7-19(15-20)16-29-14-6-12-26-29/h2-4,6-9,11-12,14-15,22H,5,10,13,16-18H2,1H3
• InChIKey: UGFGXJRZQDKEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9233737
• LogD (pH = 7.4): 3.4958997
• Log P: 3.7749555
• Molar Refractivity: 128.5051 cm^3
• Polarizability: 44.249966 Å^3
• Polar Surface Area: 41.37 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: 3.58
• LOG S: -4.36
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6