2-cyclopropyl-5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 483349
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-19(9-6-15-4-2-1-3-5-15)16-10-12-25(13-11-16)22(28)18-14-23-20(17-7-8-17)24-21(18)27/h1-5,14,16-17,19,26H,6-13H2,(H,23,24,27)
• InChIKey: VQAPAZGQQPIZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-cyclopropyl-5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-cyclopropyl-5-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.94719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.794356
• LogD (pH = 7.4): 1.7837498
• Log P: 1.7944952
• Molar Refractivity: 106.6199 cm^3
• Polarizability: 41.05978 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.78
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6