1-[(3-methylphenyl)methyl]-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase ID: 495755
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(c2cc(N3CCCCC3)ncn2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H27N5O/c1-17-6-5-7-18(12-17)14-26-11-10-25(15-21(26)27)20-13-19(22-16-23-20)24-8-3-2-4-9-24/h5-7,12-13,16H,2-4,8-11,14-15H2,1H3
• InChIKey: JONBEXVCEPJVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• Synonyms: 1-(3-methylbenzyl)-4-[6-(1-piperidinyl)-4-pyrimidinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.464294
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.23998
• LogD (pH = 7.4): 3.390964
• Log P: 3.4898667
• Molar Refractivity: 109.7335 cm^3
• Polarizability: 40.330376 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -4.08
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4