N-(3-chloro-4-methoxyphenyl)-3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carboxamide

• ChemBase ID: 684143
• Molecular Formular: C21H24ClN3O4
• Molecular Mass: 417.88596
• Monoisotopic Mass: 417.14553394
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24ClN3O4/c1-27-18-6-4-14(11-17(18)22)24-21(26)25-8-2-3-16(13-25)23-15-5-7-19-20(12-15)29-10-9-28-19/h4-7,11-12,16,23H,2-3,8-10,13H2,1H3,(H,24,26)
• InChIKey: AFCIWZACZFSXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8498433
• LogD (pH = 7.4): 3.0216331
• Log P: 3.0243323
• Molar Refractivity: 113.1105 cm^3
• Polarizability: 42.474155 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.91
• LOG S: -5.64
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 3