N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase ID: 657177
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)C1CCCO1
• InChI: InChI=1S/C25H31N3O3/c1-27(24(29)21-10-5-6-14-26-21)22(18-19-8-3-2-4-9-19)20-12-15-28(16-13-20)25(30)23-11-7-17-31-23/h2-6,8-10,14,20,22-23H,7,11-13,15-18H2,1H3
• InChIKey: OJFJSJHGOGCFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• Synonyms: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.670251
• Molar Refractivity: 119.7187 cm^3
• Polarizability: 46.246193 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.953323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6702354
• LogD (pH = 7.4): 2.6702507

供应商提供(Chembridge)

• Log P: 1.57
• LOG S: -2.92
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0