1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine

• ChemBase ID: 321173
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C23H29N3O/c1-18-5-4-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-8-3-2-7-21(22)20-9-10-24-16-20/h2-8,15,20,24H,9-14,16-17H2,1H3
• InChIKey: URMDKYLIQHOHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• Synonyms: 1-(3-methylbenzyl)-4-[2-(3-pyrrolidinyl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6644193
• LogD (pH = 7.4): 0.07461588
• Log P: 3.0947022
• Molar Refractivity: 111.3767 cm^3
• Polarizability: 42.63304 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4