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

• ChemBase ID: 523157
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1(c(ccc1)CNC1CN(Cc2cc(OC)ccc2)CCC1)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-28-22-10-4-7-19(15-22)17-26-13-5-8-20(18-26)25-16-21-9-6-14-27(21)23-11-2-3-12-24-23/h2-4,6-7,9-12,14-15,20,25H,5,8,13,16-18H2,1H3
• InChIKey: ALTBZSLLPKJNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15148988
• LogD (pH = 7.4): 2.072156
• Log P: 3.8409104
• Molar Refractivity: 123.3986 cm^3
• Polarizability: 44.091858 Å^3
• Polar Surface Area: 42.32 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: 3.86
• LOG S: -3.05
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6