3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 490783
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-26-18-9-7-17(8-10-18)22-20(25)23-11-3-5-15(13-23)19(24)14-4-2-6-16(21)12-14/h2,4,6-10,12,15H,3,5,11,13H2,1H3,(H,22,25)
• InChIKey: VFMFIDDQYCJCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7543933
• LogD (pH = 7.4): 3.7543933
• Log P: 3.7543933
• Molar Refractivity: 102.7041 cm^3
• Polarizability: 38.86412 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -5.32
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3