1-(3-hydroxypropanoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 700120
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)CCO)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-28-20-6-2-4-17(14-20)16-7-9-19(10-8-16)23-22(27)18-5-3-12-24(15-18)21(26)11-13-25/h2,4,6-10,14,18,25H,3,5,11-13,15H2,1H3,(H,23,27)
• InChIKey: MWTXWCZAFZKGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropanoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-hydroxypropanoyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-hydroxypropanoyl)-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9897026
• LogD (pH = 7.4): 1.9897025
• Log P: 1.9897026
• Molar Refractivity: 108.7655 cm^3
• Polarizability: 42.656624 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -3.98
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6