N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 470730
• Molecular Formular: C21H29FN4OS
• Molecular Mass: 404.5445632
• Monoisotopic Mass: 404.20461079
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)ncsc1
• Canonical SMILES: CN(CCN(C(=O)c1cscn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4OS/c1-24(2)10-11-26(21(27)20-15-28-16-23-20)13-17-6-5-9-25(12-17)14-18-7-3-4-8-19(18)22/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3
• InChIKey: DHBAUQQQEMQLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5558262
• LogD (pH = 7.4): 0.95931
• Log P: 2.7306645
• Molar Refractivity: 112.7846 cm^3
• Polarizability: 42.789524 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -1.38
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7