5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 336435
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-16-15(12-19-18(24)20-16)17(23)21-10-8-14(9-11-21)7-6-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H2,19,20,22,24)
• InChIKey: CZBNQJUGVDSWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5325438
• LogD (pH = 7.4): 1.5213846
• Log P: 1.5326881
• Molar Refractivity: 89.6468 cm^3
• Polarizability: 34.296066 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.14
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4