N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 604611
• Molecular Formular: C21H27FN2O3S
• Molecular Mass: 406.5140832
• Monoisotopic Mass: 406.17264195
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(c(cc2)F)OC)CCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H27FN2O3S/c1-27-21-12-18(9-10-20(21)22)14-24-11-5-8-19(15-24)13-23-28(25,26)16-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,23H,5,8,11,13-16H2,1H3
• InChIKey: JFGCBUVXLANNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92605406
• LogD (pH = 7.4): 2.5110505
• Log P: 2.8035562
• Molar Refractivity: 109.1625 cm^3
• Polarizability: 42.937943 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -3.96
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6