N-(2-fluorophenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 862940
• Molecular Formular: C22H29FN4OS
• Molecular Mass: 416.5552632
• Monoisotopic Mass: 416.20461079
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C22H29FN4OS/c23-19-7-1-2-8-20(19)25-21(28)10-9-17-6-5-11-26(15-17)16-18-14-24-22(29-18)27-12-3-4-13-27/h1-2,7-8,14,17H,3-6,9-13,15-16H2,(H,25,28)
• InChIKey: SRERESCXJXJYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5444514
• LogD (pH = 7.4): 3.3159952
• Log P: 4.2652044
• Molar Refractivity: 117.0108 cm^3
• Polarizability: 43.70915 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -5.75
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7