N-cycloheptyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 554579
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CCCCCC2)cn(c1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NC2CCCCCC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C29H39N3O4/c1-3-23-14-8-9-16-32(23)29(35)26-20-31(18-21-11-10-15-24(17-21)36-2)19-25(27(26)33)28(34)30-22-12-6-4-5-7-13-22/h10-11,15,17,19-20,22-23H,3-9,12-14,16,18H2,1-2H3,(H,30,34)
• InChIKey: XEXNLEUGJPMJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• Synonyms: N-cycloheptyl-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4885316
• LogD (pH = 7.4): 4.4885335
• Log P: 4.4885335
• Molar Refractivity: 141.17 cm^3
• Polarizability: 54.31572 Å^3
• Polar Surface Area: 78.95 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: 3.34
• LOG S: -6.84
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5