N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 383334
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C28H37N3O3/c1-30(27(32)24-11-7-15-29-20-24)26(19-21-8-6-12-25(18-21)34-2)22-13-16-31(17-14-22)28(33)23-9-4-3-5-10-23/h6-8,11-12,15,18,20,22-23,26H,3-5,9-10,13-14,16-17,19H2,1-2H3
• InChIKey: FPWUBSLMTIYIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
• Synonyms: N-[1-[1-(cyclohexylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7916543
• LogD (pH = 7.4): 3.7965367
• Log P: 3.7965994
• Molar Refractivity: 134.0164 cm^3
• Polarizability: 51.74811 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -4.11
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6