4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 576781
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)CN(Cc2c3c(cncc3)ccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H23N3O2/c1-27-20-7-2-4-17(12-20)14-25-11-10-24(16-22(25)26)15-19-6-3-5-18-13-23-9-8-21(18)19/h2-9,12-13H,10-11,14-16H2,1H3
• InChIKey: TYZUGRAEGBWLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(5-isoquinolinylmethyl)-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0583806
• LogD (pH = 7.4): 2.1383538
• Log P: 2.2001166
• Molar Refractivity: 105.701 cm^3
• Polarizability: 42.131493 Å^3
• Polar Surface Area: 45.67 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: 2.24
• LOG S: -3.75
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5