4-(4-methylphenoxy)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 735299
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)Cc1cscc1
• InChI: InChI=1S/C20H26N2O2S/c1-15-3-5-18(6-4-15)24-20(8-10-21-11-9-20)19(23)22-16(2)13-17-7-12-25-14-17/h3-7,12,14,16,21H,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: JJWCDHDMQWQARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-methylphenoxy)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 4-(4-methylphenoxy)-N-[1-methyl-2-(3-thienyl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11860937
• LogD (pH = 7.4): 1.1293726
• Log P: 3.3057694
• Molar Refractivity: 101.4543 cm^3
• Polarizability: 39.589596 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -4.28
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6