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

• ChemBase ID: 820567
• Molecular Formular: C27H41N3O2
• Molecular Mass: 439.63334
• Monoisotopic Mass: 439.31987757
• SMILES: N(C(=O)CCN1C(=O)CCC1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCN1CCCC1=O
• InChI: InChI=1S/C27H41N3O2/c1-22-7-2-3-8-24(22)14-19-28-17-12-23(13-18-28)21-30(25-9-4-5-10-25)27(32)15-20-29-16-6-11-26(29)31/h2-3,7-8,23,25H,4-6,9-21H2,1H3
• InChIKey: FJNZUUQGKFJUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0484625
• LogD (pH = 7.4): 1.4873706
• Log P: 3.368137
• Molar Refractivity: 130.6453 cm^3
• Polarizability: 50.608982 Å^3
• Polar Surface Area: 43.86 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: 4.19
• LOG S: -3.19
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 9