2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-phenylacetamide

• ChemBase ID: 494697
• Molecular Formular: C32H39N3O2
• Molecular Mass: 497.67096
• Monoisotopic Mass: 497.3042275
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cccc2C)N1CCC(CC1)O)C1CC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)C(c1ccccc1)C1CCCC1)C1CC1
• InChI: InChI=1S/C32H39N3O2/c1-22-8-7-13-25-20-26(31(33-30(22)25)34-18-16-28(36)17-19-34)21-35(27-14-15-27)32(37)29(24-11-5-6-12-24)23-9-3-2-4-10-23/h2-4,7-10,13,20,24,27-29,36H,5-6,11-12,14-19,21H2,1H3
• InChIKey: BDBKITGXEGLKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: 2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-phenylacetamide
• Synonyms: 2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.529072
• LogD (pH = 7.4): 5.8274765
• Log P: 5.8330636
• Molar Refractivity: 149.3578 cm^3
• Polarizability: 58.57841 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.36
• LOG S: -7.41
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7