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

• ChemBase ID: 499035
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1(c(CN2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H31N5O2/c1-32-23-9-2-6-21(16-23)17-28-24(31)11-10-20-7-3-14-29(18-20)19-22-8-4-15-30(22)25-26-12-5-13-27-25/h2,4-6,8-9,12-13,15-16,20H,3,7,10-11,14,17-19H2,1H3,(H,28,31)
• InChIKey: HYBLEOCWJQADML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(3-methoxybenzyl)-3-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.646473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49006808
• LogD (pH = 7.4): 2.2497845
• Log P: 3.319208
• Molar Refractivity: 136.1166 cm^3
• Polarizability: 48.384842 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -4.4
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8