N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase ID: 834140
• Molecular Formular: C28H39N3O
• Molecular Mass: 433.62876
• Monoisotopic Mass: 433.30931288
• SMILES: N(C(=O)CCc1cnccc1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C28H39N3O/c1-23-7-2-3-9-26(23)16-20-30-18-14-25(15-19-30)22-31(27-10-4-5-11-27)28(32)13-12-24-8-6-17-29-21-24/h2-3,6-9,17,21,25,27H,4-5,10-16,18-20,22H2,1H3
• InChIKey: FYITUDFOELKMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4353786
• LogD (pH = 7.4): 2.964876
• Log P: 4.8469644
• Molar Refractivity: 132.5164 cm^3
• Polarizability: 51.488667 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -5.03
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 9