3-chloro-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 648859
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H24ClN3O2/c1-23(11-9-15-6-3-2-4-7-15)17-8-5-10-24(14-17)20(26)16-12-18(21)19(25)22-13-16/h2-4,6-7,12-13,17H,5,8-11,14H2,1H3,(H,22,25)
• InChIKey: IELYQJAJXCKOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 3-chloro-5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -2.78
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.9326469
• LogD (pH = 7.4): 0.6715177
• Log P: 1.8013861
• Molar Refractivity: 105.0493 cm^3
• Polarizability: 39.878544 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.431332
• H Acceptors: 3