1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 505435
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: N1(Cc2c(Cl)cncc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ccncc1Cl
• InChI: InChI=1S/C18H22ClN3O/c1-14-12-22(16-3-5-17(23-2)6-4-16)10-9-21(14)13-15-7-8-20-11-18(15)19/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: PKGAYZSMHRKKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC Traditional name: 1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• Synonyms: 1-[(3-chloropyridin-4-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8801125
• LogD (pH = 7.4): 3.177735
• Log P: 3.2981584
• Molar Refractivity: 94.6792 cm^3
• Polarizability: 36.40613 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.13
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4