4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 777679
• Molecular Formular: C31H37N3O4
• Molecular Mass: 515.64318
• Monoisotopic Mass: 515.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O4/c35-29(32-16-13-23(14-17-32)19-22-7-2-1-3-8-22)24-9-5-15-33(20-24)27-12-4-11-26-28(27)31(37)34(30(26)36)21-25-10-6-18-38-25/h1-4,7-8,11-12,23-25H,5-6,9-10,13-21H2
• InChIKey: HTLBXKHJKYIYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{3-[(4-benzyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.028878
• LogD (pH = 7.4): 4.028917
• Log P: 4.0289173
• Molar Refractivity: 148.1249 cm^3
• Polarizability: 55.81241 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.1
• LOG S: -6.2
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6