N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 435793
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ncccc1C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H37N3O2/c1-21-8-3-4-9-23(21)15-19-29-17-13-22(14-18-29)20-30(24-10-5-6-11-24)27(31)25-12-7-16-28-26(25)32-2/h3-4,7-9,12,16,22,24H,5-6,10-11,13-15,17-20H2,1-2H3
• InChIKey: CCRHIKFKKFRNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5392797
• LogD (pH = 7.4): 2.9782498
• Log P: 4.8590164
• Molar Refractivity: 130.6407 cm^3
• Polarizability: 50.08653 Å^3
• Polar Surface Area: 45.67 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: 4.8
• LOG S: -5.27
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7