1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methylphenyl)piperazine

• ChemBase ID: 339310
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(c3c(C)cccc3)CC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1C)C1CC1
• InChI: InChI=1S/C27H33N3O3/c1-20-4-2-3-5-25(20)28-16-18-30(19-17-28)27(32)22-8-10-23(11-9-22)33-24-12-14-29(15-13-24)26(31)21-6-7-21/h2-5,8-11,21,24H,6-7,12-19H2,1H3
• InChIKey: VEHHRWWHCSYQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-(2-methylphenyl)piperazine
• Synonyms: 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3930154
• LogD (pH = 7.4): 3.3986526
• Log P: 3.3987248
• Molar Refractivity: 130.1043 cm^3
• Polarizability: 49.296955 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -5.52
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5