1-[(3-methylpyridin-2-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase ID: 584015
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H30N4O/c1-18-4-2-11-25-22(18)17-26-12-14-27(15-13-26)23(28)20-8-6-19(7-9-20)21-5-3-10-24-16-21/h2,4,6-9,11,21,24H,3,5,10,12-17H2,1H3
• InChIKey: MQDIDJSYZOMNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• Synonyms: 1-[(3-methylpyridin-2-yl)methyl]-4-(4-piperidin-3-ylbenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3029689
• LogD (pH = 7.4): -0.11424001
• Log P: 2.4030704
• Molar Refractivity: 113.2986 cm^3
• Polarizability: 43.56019 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.68
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4