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

• ChemBase ID: 854090
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: n1(c(CN2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H28ClN5O/c25-22-9-2-1-7-20(22)16-28-23(31)11-10-19-6-3-14-29(17-19)18-21-8-4-15-30(21)24-26-12-5-13-27-24/h1-2,4-5,7-9,12-13,15,19H,3,6,10-11,14,16-18H2,(H,28,31)
• InChIKey: IJCLZTCTVKBOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2517841
• LogD (pH = 7.4): 3.0115006
• Log P: 4.0809236
• Molar Refractivity: 134.4582 cm^3
• Polarizability: 47.73207 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -5.06
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8