1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 316566
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: c1(ncc(s1)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C25H30N4O2S/c1-28(2)25-26-15-23(32-25)17-29-13-5-7-20(16-29)24(30)27-21-11-9-18(10-12-21)19-6-4-8-22(14-19)31-3/h4,6,8-12,14-15,20H,5,7,13,16-17H2,1-3H3,(H,27,30)
• InChIKey: UREGFVWYXNOKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9401374
• LogD (pH = 7.4): 3.7122715
• Log P: 4.651043
• Molar Refractivity: 131.5997 cm^3
• Polarizability: 50.86124 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -5.72
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5