5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[(2,4-difluorophenyl)methyl]azepan-2-one

• ChemBase ID: 682894
• Molecular Formular: C25H29F2N3O3
• Molecular Mass: 457.5128664
• Monoisotopic Mass: 457.21769824
• SMILES: N1(C(=O)CCC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29F2N3O3/c26-20-3-2-19(22(27)14-20)16-30-8-7-21(4-6-25(30)31)29-11-9-28(10-12-29)15-18-1-5-23-24(13-18)33-17-32-23/h1-3,5,13-14,21H,4,6-12,15-17H2
• InChIKey: XHFNPQPJZOQFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[(2,4-difluorophenyl)methyl]azepan-2-one
• IUPAC Traditional name: 5-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[(2,4-difluorophenyl)methyl]azepan-2-one
• Synonyms: 5-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(2,4-difluorobenzyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.04809084
• LogD (pH = 7.4): 1.6534218
• Log P: 2.9871414
• Molar Refractivity: 121.1843 cm^3
• Polarizability: 46.63894 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -1.78
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5