3-hydroxy-1-(2-phenylethyl)-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one

• ChemBase ID: 629219
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCN(c2ncccn2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCN(CC1)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c29-21-23(30,10-4-14-27(21)16-9-20-7-2-1-3-8-20)19-26-13-6-15-28(18-17-26)22-24-11-5-12-25-22/h1-3,5,7-8,11-12,30H,4,6,9-10,13-19H2
• InChIKey: GWPTUYJGIZHFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-phenylethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1330028
• LogD (pH = 7.4): 0.578064
• Log P: 1.8787814
• Molar Refractivity: 118.6235 cm^3
• Polarizability: 45.11023 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.61
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6