1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase ID: 639374
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)OC
• InChI: InChI=1S/C25H33N3O3/c1-19-7-4-5-9-23(19)27-15-13-26(14-16-27)20-8-6-12-28(18-20)25(29)22-17-21(30-2)10-11-24(22)31-3/h4-5,7,9-11,17,20H,6,8,12-16,18H2,1-3H3
• InChIKey: DZTZPGKXRFYAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• Synonyms: 1-[1-(2,5-dimethoxybenzoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7261522
• LogD (pH = 7.4): 3.352473
• Log P: 3.691766
• Molar Refractivity: 124.6763 cm^3
• Polarizability: 47.338554 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: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.1
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 3