N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 595461
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H30N4O4/c32-27(22-7-10-24-25(18-22)35-20-34-24)29-12-3-17-33-23-8-5-21(6-9-23)19-30-13-15-31(16-14-30)26-4-1-2-11-28-26/h1-2,4-11,18H,3,12-17,19-20H2,(H,29,32)
• InChIKey: JVLXHZDNXYTRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 51.259094 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.61945
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.336093
• LogD (pH = 7.4): 3.1053112
• Log P: 3.4312267
• Molar Refractivity: 134.4655 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1
• Log P: 3.64
• LOG S: -5.25