6-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 631212
• Molecular Formular: C23H27N5O5
• Molecular Mass: 453.49098
• Monoisotopic Mass: 453.20121899
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H27N5O5/c1-27(14-18-8-10-33-26-18)12-16-4-6-19(7-5-16)32-15-17-3-2-9-28(13-17)22(30)20-11-21(29)25-23(31)24-20/h4-8,10-11,17H,2-3,9,12-15H2,1H3,(H2,24,25,29,31)
• InChIKey: LDUSLJQLPVJEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-({3-[(4-{[(3-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.817209
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5469383
• LogD (pH = 7.4): 0.58355474
• Log P: 0.67900085
• Molar Refractivity: 121.6687 cm^3
• Polarizability: 45.882313 Å^3
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.85
• LOG S: -3.3
• Polar Surface Area: 124.53 Å^2
• Rotatable Bonds: 8