N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase ID: 416359
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: C1(=O)NC(CC(=O)N(C2CC2)Cc2cc(OCCN3CCCCC3)ccc2)c2c1cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C27H33N3O3/c31-26(18-25-23-9-2-3-10-24(23)27(32)28-25)30(21-11-12-21)19-20-7-6-8-22(17-20)33-16-15-29-13-4-1-5-14-29/h2-3,6-10,17,21,25H,1,4-5,11-16,18-19H2,(H,28,32)
• InChIKey: CBNKLNLOPILWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide
• Synonyms: N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.240816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.002681921
• LogD (pH = 7.4): 1.6544887
• Log P: 3.115339
• Molar Refractivity: 129.1056 cm^3
• Polarizability: 49.75271 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.49
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9