N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]propanamide

• ChemBase ID: 496550
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CO)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-16-21(27)24-12-8-17(9-13-24)6-7-20(26)22-19-10-11-23(15-19)14-18-4-2-1-3-5-18/h1-5,17,19,25H,6-16H2,(H,22,26)
• InChIKey: DKPFMYJRKNFXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-3-(1-glycoloylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6292715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2875345
• LogD (pH = 7.4): -0.5149081
• Log P: 0.4141495
• Molar Refractivity: 105.4367 cm^3
• Polarizability: 41.05686 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.5
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7