1-(4-methoxybenzoyl)-4-(pyrrolidin-3-ylmethyl)piperazine

• ChemBase ID: 838925
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(N1CCN(CC2CNCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C17H25N3O2/c1-22-16-4-2-15(3-5-16)17(21)20-10-8-19(9-11-20)13-14-6-7-18-12-14/h2-5,14,18H,6-13H2,1H3
• InChIKey: NVNPCKZJBRJWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-4-(pyrrolidin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-4-(pyrrolidin-3-ylmethyl)piperazine
• Synonyms: 1-(4-methoxybenzoyl)-4-(3-pyrrolidinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4215477
• LogD (pH = 7.4): -2.534778
• Log P: 0.66203356
• Molar Refractivity: 87.7177 cm^3
• Polarizability: 33.84505 Å^3
• Polar Surface Area: 44.81 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: 0.75
• LOG S: -2.05
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4