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

• ChemBase ID: 658140
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n1(c(CN2CC(Nc3cc(c(cc3)OC)OC)CCC2)ccc1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H28N4O2/c1-28-21-11-10-18(15-22(21)29-2)25-19-7-5-13-26(16-19)17-20-8-6-14-27(20)23-9-3-4-12-24-23/h3-4,6,8-12,14-15,19,25H,5,7,13,16-17H2,1-2H3
• InChIKey: GSYYBMBWWYPTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8070896
• LogD (pH = 7.4): 2.5757475
• Log P: 3.5976684
• Molar Refractivity: 126.8076 cm^3
• Polarizability: 44.359024 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: -4.14
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5