N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 352540
• Molecular Formular: C30H43N3O3
• Molecular Mass: 493.68072
• Monoisotopic Mass: 493.33044225
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)C3CC(OCC3)(C)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H43N3O3/c1-23-8-5-11-28(24(23)2)33-16-14-32(15-17-33)22-25-9-6-10-27(20-25)35-18-7-13-31-29(34)26-12-19-36-30(3,4)21-26/h5-6,8-11,20,26H,7,12-19,21-22H2,1-4H3,(H,31,34)
• InChIKey: FEXHSILWBMMGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5083256
• LogD (pH = 7.4): 4.2229257
• Log P: 4.722034
• Molar Refractivity: 147.7616 cm^3
• Polarizability: 56.707165 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -6.0
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9