N-(1-benzylpyrrolidin-3-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]propanamide

• ChemBase ID: 445381
• Molecular Formular: C28H39N3O
• Molecular Mass: 433.62876
• Monoisotopic Mass: 433.30931288
• SMILES: N1(CC(NC(=O)CCC2CCN(CC2)CCCc2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C28H39N3O/c32-28(29-27-17-21-31(23-27)22-26-10-5-2-6-11-26)14-13-25-15-19-30(20-16-25)18-7-12-24-8-3-1-4-9-24/h1-6,8-11,25,27H,7,12-23H2,(H,29,32)
• InChIKey: IWQWGCMWFKVNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(3-phenylpropyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.950172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6827592
• LogD (pH = 7.4): 1.1228071
• Log P: 4.4622064
• Molar Refractivity: 133.4319 cm^3
• Polarizability: 52.170208 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -4.88
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 10