N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 370981
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: C(=O)(C1CC(=O)NC1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H37N3O2/c1-19-6-2-3-7-21(19)12-15-27-13-10-20(11-14-27)18-28(23-8-4-5-9-23)25(30)22-16-24(29)26-17-22/h2-3,6-7,20,22-23H,4-5,8-18H2,1H3,(H,26,29)
• InChIKey: PJGXYUDLNDLCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.511558
• LogD (pH = 7.4): 0.9273506
• Log P: 2.8081167
• Molar Refractivity: 121.0505 cm^3
• Polarizability: 46.922672 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -2.74
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7