N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 692595
• Molecular Formular: C28H37N3O
• Molecular Mass: 431.61288
• Monoisotopic Mass: 431.29366282
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H37N3O/c32-28(29-26-14-15-30(21-26)20-23-6-2-1-3-7-23)11-10-22-12-16-31(17-13-22)27-18-24-8-4-5-9-25(24)19-27/h1-9,22,26-27H,10-21H2,(H,29,32)
• InChIKey: OFAMXRLHOBAHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0426755
• LogD (pH = 7.4): 0.6538238
• Log P: 4.117293
• Molar Refractivity: 131.8107 cm^3
• Polarizability: 51.3488 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.22
• LOG S: -4.92
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7