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

• ChemBase ID: 382792
• Molecular Formular: C30H37N3O3
• Molecular Mass: 487.63308
• Monoisotopic Mass: 487.28349206
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccc(cc3)OC)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H37N3O3/c1-23-7-4-10-29(24(23)2)33-18-16-32(17-19-33)22-25-8-5-9-28(21-25)36-20-6-15-31-30(34)26-11-13-27(35-3)14-12-26/h4-5,7-14,21H,6,15-20,22H2,1-3H3,(H,31,34)
• InChIKey: WRRXMVKHNSHYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0866714
• LogD (pH = 7.4): 4.8012714
• Log P: 5.3003798
• Molar Refractivity: 147.0876 cm^3
• Polarizability: 55.74946 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.56
• LOG S: -6.37
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9