N-methyl-N-phenyl-4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}aniline

• ChemBase ID: 518877
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: N1(CCN(Cc2ccc(N(c3ccccc3)C)cc2)CC1)C1CCNC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C22H30N4/c1-24(20-5-3-2-4-6-20)21-9-7-19(8-10-21)18-25-13-15-26(16-14-25)22-11-12-23-17-22/h2-10,22-23H,11-18H2,1H3
• InChIKey: DLGOABFZEVGYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-phenyl-4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}aniline
• IUPAC Traditional name: N-methyl-N-phenyl-4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}aniline
• Synonyms: N-methyl-N-phenyl-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.689758
• LogD (pH = 7.4): -0.6903758
• Log P: 3.0091624
• Molar Refractivity: 109.3247 cm^3
• Polarizability: 42.663277 Å^3
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.56
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 5