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

• ChemBase ID: 468161
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)COC)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-28-17-22(27)25-13-9-18(10-14-25)7-8-21(26)23-20-11-12-24(16-20)15-19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3,(H,23,26)
• InChIKey: FWLKAULFVKYEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.715668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.644408
• LogD (pH = 7.4): 0.12821868
• Log P: 1.057276
• Molar Refractivity: 110.1879 cm^3
• Polarizability: 42.969475 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.24
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7