5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 852571
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c1(C(=O)N2C(CO)CCCC2)c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1CO
• InChI: InChI=1S/C28H37N3O5/c1-36-16-15-30-17-23(25(33)24(18-30)27(35)31-14-8-5-11-22(31)19-32)26(34)29-20-28(12-6-7-13-28)21-9-3-2-4-10-21/h2-4,9-10,17-18,22,32H,5-8,11-16,19-20H2,1H3,(H,29,34)
• InChIKey: XZIGZJNMAXOFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• Synonyms: 5-{[2-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2430027
• LogD (pH = 7.4): 2.2430038
• Log P: 2.2430038
• Molar Refractivity: 138.1793 cm^3
• Polarizability: 53.125706 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -6.12
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 8