N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide

• ChemBase ID: 347602
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CC2CCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C28H37N3O3/c1-30(28(33)24-10-6-14-29-20-24)26(18-22-9-5-11-25(17-22)34-2)23-12-15-31(16-13-23)27(32)19-21-7-3-4-8-21/h5-6,9-11,14,17,20-21,23,26H,3-4,7-8,12-13,15-16,18-19H2,1-2H3
• InChIKey: PNWFNVCWXOTPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• Synonyms: N-[1-[1-(cyclopentylacetyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5356877
• LogD (pH = 7.4): 3.5405695
• Log P: 3.5406322
• Molar Refractivity: 133.9905 cm^3
• Polarizability: 51.74811 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.42
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7