4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 850957
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-3-7-17(9-14)27-13-16-6-4-8-24(12-16)21(26)19-11-23-20(25)18(10-22)15(19)2/h3,5,7,9,11,16H,4,6,8,12-13H2,1-2H3,(H,23,25)
• InChIKey: CTRUNEFUVYCYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-methyl-5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 4-methyl-5-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0053883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8035176
• LogD (pH = 7.4): 1.3818398
• Log P: 1.8153353
• Molar Refractivity: 102.7403 cm^3
• Polarizability: 38.879387 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.67
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 4