3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 704701
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cnc(nc1)N
• InChI: InChI=1S/C21H29N5O2/c1-25(15-18-13-23-20(22)24-14-18)16-21(28)10-6-12-26(19(21)27)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,28H,5-6,9-12,15-16H2,1H3,(H2,22,23,24)
• InChIKey: KEUXWYLCUGXNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442869
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.037382
• LogD (pH = 7.4): 0.7256794
• Log P: 1.4206978
• Molar Refractivity: 111.1235 cm^3
• Polarizability: 42.1529 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -3.08
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 8