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

• ChemBase ID: 777704
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n1(c(CN2CC(Nc3cc(c(cc3)OC)OC)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H28N4O2/c1-28-22-10-9-18(14-23(22)29-2)25-19-6-4-12-26(16-19)17-21-8-5-13-27(21)20-7-3-11-24-15-20/h3,5,7-11,13-15,19,25H,4,6,12,16-17H2,1-2H3
• InChIKey: SQGSGSAIUCFCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08299429
• LogD (pH = 7.4): 1.9551673
• Log P: 3.003211
• Molar Refractivity: 126.4941 cm^3
• Polarizability: 45.042404 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -3.99
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5