N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 393164
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C26H35N3O3/c1-28(26(31)22-16-21-10-3-5-11-23(21)27-25(22)30)17-19-8-7-14-29(18-19)15-13-20-9-4-6-12-24(20)32-2/h4,6,9,12,16,19H,3,5,7-8,10-11,13-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: LYRXNTZKDOGKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.967957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6077681
• LogD (pH = 7.4): 0.9993458
• Log P: 2.5777402
• Molar Refractivity: 129.1602 cm^3
• Polarizability: 49.033955 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.77
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6