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

• ChemBase ID: 488183
• Molecular Formular: C33H35N3O2
• Molecular Mass: 505.6499
• Monoisotopic Mass: 505.27292738
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cccc2C)N1CCC(CC1)O)C1CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)C(c1ccccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C33H35N3O2/c1-23-9-8-14-26-21-27(32(34-31(23)26)35-19-17-29(37)18-20-35)22-36(28-15-16-28)33(38)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,21,28-30,37H,15-20,22H2,1H3
• InChIKey: WJDUFOCHKCRJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5058775
• LogD (pH = 7.4): 5.804281
• Log P: 5.8098683
• Molar Refractivity: 152.9034 cm^3
• Polarizability: 59.711956 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: 4.84
• LOG S: -7.18
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7