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

• ChemBase ID: 475551
• Molecular Formular: C22H30FN3OS
• Molecular Mass: 403.5565032
• Monoisotopic Mass: 403.20936182
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)C(C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H30FN3OS/c1-16(2)21-24-20(15-28-21)22(27)25(3)13-17-7-6-11-26(14-17)12-10-18-8-4-5-9-19(18)23/h4-5,8-9,15-17H,6-7,10-14H2,1-3H3
• InChIKey: MGADDQLAJALKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4446326
• LogD (pH = 7.4): 3.1847432
• Log P: 4.367268
• Molar Refractivity: 113.1626 cm^3
• Polarizability: 42.946796 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: 3.51
• LOG S: -4.54
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6