5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 503099
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)CC1CC1
• InChI: InChI=1S/C16H23N3O4/c20-10-16(7-11-2-3-11)4-1-5-19(9-16)13(21)6-12-8-17-15(23)18-14(12)22/h8,11,20H,1-7,9-10H2,(H2,17,18,22,23)
• InChIKey: FUKGQVHICVNRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673492
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.67003393
• LogD (pH = 7.4): -0.67228603
• Log P: -0.6700049
• Molar Refractivity: 82.9432 cm^3
• Polarizability: 32.102783 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -2.06
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5