3-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-1,2-dihydropyridin-2-one

• ChemBase ID: 737118
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: c1(c2nc(C3(c4c(Cl)cccc4)CCNCC3)ccn2)c(=O)[nH]ccc1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)c1ccc[nH]c1=O
• InChI: InChI=1S/C20H19ClN4O/c21-16-6-2-1-5-15(16)20(8-12-22-13-9-20)17-7-11-23-18(25-17)14-4-3-10-24-19(14)26/h1-7,10-11,22H,8-9,12-13H2,(H,24,26)
• InChIKey: ZZZJYKVFKCBQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-1H-pyridin-2-one
• Synonyms: 3-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.166282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.026715897
• LogD (pH = 7.4): 0.88814294
• Log P: 3.061905
• Molar Refractivity: 113.7409 cm^3
• Polarizability: 39.19987 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.45
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3