2-cyclopropyl-4-[3-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 616010
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)c2ccccc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-26(29-16-13-20(14-17-29)19-6-2-1-3-7-19)21-8-5-15-30(18-21)24-10-4-9-23-25(24)28(34)31(27(23)33)22-11-12-22/h1-4,6-7,9-10,20-22H,5,8,11-18H2
• InChIKey: YQKISHYJVRWNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-[3-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-cyclopropyl-4-[3-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-cyclopropyl-4-{3-[(4-phenyl-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6312852
• LogD (pH = 7.4): 3.6313238
• Log P: 3.6313243
• Molar Refractivity: 132.4804 cm^3
• Polarizability: 49.666527 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.59
• LOG S: -6.02
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4