4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase ID: 741176
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H28N4/c1-21-9-11-22(12-10-21)15-19-3-2-8-23(16-19)14-18-6-4-17(13-20)5-7-18/h4-7,19H,2-3,8-12,14-16H2,1H3
• InChIKey: YDTJYBBGXFBDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.486388
• LogD (pH = 7.4): -0.2634816
• Log P: 2.146822
• Molar Refractivity: 96.5427 cm^3
• Polarizability: 37.410553 Å^3
• Polar Surface Area: 33.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -1.67
• Polar Surface Area: 33.51 Å^2
• Rotatable Bonds: 4