1-[(3-methoxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 663395
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(C1CN(Cc2cc(OC)ccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H25N3O2S/c1-28-21-6-2-4-17(12-21)13-26-11-3-5-19(14-26)23(27)25-20-9-7-18(8-10-20)22-15-29-16-24-22/h2,4,6-10,12,15-16,19H,3,5,11,13-14H2,1H3,(H,25,27)
• InChIKey: TVNMSSLSKPYRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1063765
• LogD (pH = 7.4): 2.8197234
• Log P: 4.1121597
• Molar Refractivity: 117.5417 cm^3
• Polarizability: 46.05002 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -4.79
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5