N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 436711
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c27-23(19-9-3-8-18(14-19)20-10-4-11-24-15-20)25-12-5-13-26-16-21-6-1-2-7-22(21)17-26/h1-3,6-9,14,20,24H,4-5,10-13,15-17H2,(H,25,27)
• InChIKey: SRDPHOJDLKVBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.701542
• LogD (pH = 7.4): -0.23021908
• Log P: 2.7848854
• Molar Refractivity: 111.4288 cm^3
• Polarizability: 42.706673 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.39
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6