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

• ChemBase ID: 684460
• Molecular Formular: C20H26FN3OS
• Molecular Mass: 375.5033432
• Monoisotopic Mass: 375.17806169
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)ncsc1
• Canonical SMILES: CCN(C(=O)c1cscn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3OS/c1-2-24(20(25)19-14-26-15-22-19)13-17-6-4-9-23(12-17)10-8-16-5-3-7-18(21)11-16/h3,5,7,11,14-15,17H,2,4,6,8-10,12-13H2,1H3
• InChIKey: MQZHQKOEFRYYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45162687
• LogD (pH = 7.4): 2.195995
• Log P: 3.357489
• Molar Refractivity: 104.2691 cm^3
• Polarizability: 39.351616 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -3.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6