N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 412958
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O2/c29-24-11-5-13-28(24)22-10-3-8-20(16-22)25(30)26-21-9-4-12-27(17-21)23-14-18-6-1-2-7-19(18)15-23/h1-3,6-8,10,16,21,23H,4-5,9,11-15,17H2,(H,26,30)
• InChIKey: AUJMYIALFBUAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7702541
• Log P: 2.9733405
• Molar Refractivity: 118.485 cm^3
• Polarizability: 45.233017 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.744582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03457968

供应商提供(Chembridge)

• Log P: 3.72
• LOG S: -5.49
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1