6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 420405
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)CC1CC1
• InChI: InChI=1S/C15H21N3O4/c19-9-15(7-10-2-3-10)4-1-5-18(8-15)13(21)11-6-12(20)17-14(22)16-11/h6,10,19H,1-5,7-9H2,(H2,16,17,20,22)
• InChIKey: XFEVPRSUPDGCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81384
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.56246537
• LogD (pH = 7.4): -0.57849807
• Log P: -0.5622558
• Molar Refractivity: 79.625 cm^3
• Polarizability: 30.27546 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.43
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 4