4-(5-chloropyridine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 501583
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: N1(C(=O)c2cc(Cl)cnc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H20ClN3O2/c1-13-3-4-15(7-14(13)2)11-22-5-6-23(12-18(22)24)19(25)16-8-17(20)10-21-9-16/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: MFCMQMQYKWYJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloropyridine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(5-chloropyridine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(5-chloro-3-pyridinyl)carbonyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3557174
• LogD (pH = 7.4): 2.3557932
• Log P: 2.3557942
• Molar Refractivity: 98.0039 cm^3
• Polarizability: 36.974857 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.45
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3