1-{[4-(propan-2-yloxy)phenyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 523343
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1)C
• InChI: InChI=1S/C25H29N3O2S/c1-18(2)30-23-8-6-19(7-9-23)15-28-12-10-20(11-13-28)25(29)27-22-5-3-4-21(14-22)24-16-31-17-26-24/h3-9,14,16-18,20H,10-13,15H2,1-2H3,(H,27,29)
• InChIKey: NXBQXRRKAAHBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yloxy)phenyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(4-isopropoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(4-isopropoxybenzyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8331733
• LogD (pH = 7.4): 3.579858
• Log P: 4.7296352
• Molar Refractivity: 126.8631 cm^3
• Polarizability: 49.7401 Å^3
• Polar Surface Area: 54.46 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: 4.38
• LOG S: -5.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6