1-[(4-chlorophenyl)methyl]-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 551589
• Molecular Formular: C22H25ClN4
• Molecular Mass: 380.9137
• Monoisotopic Mass: 380.1767745
• SMILES: n1(c(ccc1)CNC1CN(Cc2ccc(Cl)cc2)CCC1)c1ncccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C22H25ClN4/c23-19-10-8-18(9-11-19)16-26-13-3-5-20(17-26)25-15-21-6-4-14-27(21)22-7-1-2-12-24-22/h1-2,4,6-12,14,20,25H,3,5,13,15-17H2
• InChIKey: HXEBVQRCIPFAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: 1-(4-chlorobenzyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.236203
• LogD (pH = 7.4): 2.8662584
• Log P: 4.6026263
• Molar Refractivity: 121.7402 cm^3
• Polarizability: 43.41961 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -3.93
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6