{1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase ID: 429227
• Molecular Formular: C26H34FN5OS
• Molecular Mass: 483.6444632
• Monoisotopic Mass: 483.24680995
• SMILES: c1(C(=O)N2CCC(C(N(Cc3c(nn(c3)C)C)C)Cc3ccc(F)cc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C26H34FN5OS/c1-17-22(16-31(5)29-17)15-30(4)24(14-20-6-8-23(27)9-7-20)21-10-12-32(13-11-21)26(33)25-18(2)28-19(3)34-25/h6-9,16,21,24H,10-15H2,1-5H3
• InChIKey: VQPDZFPQDJHSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC Traditional name: {1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-(4-fluorophenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.03498847
• LogD (pH = 7.4): 1.3676918
• Log P: 3.303619
• Molar Refractivity: 146.5853 cm^3
• Polarizability: 50.95613 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.38
• LOG S: -5.14
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7