3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 385469
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23FN4O3/c20-16-6-2-1-4-14(16)12-23-9-3-5-15(13-23)21-17(25)7-10-24-11-8-18(26)22-19(24)27/h1-2,4,6,8,11,15H,3,5,7,9-10,12-13H2,(H,21,25)(H,22,26,27)
• InChIKey: MMBWDOBNXRJTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92254823
• LogD (pH = 7.4): 0.6067875
• Log P: 0.85149866
• Molar Refractivity: 98.4282 cm^3
• Polarizability: 37.444614 Å^3
• Polar Surface Area: 81.75 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: 0.02
• LOG S: -3.26
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6