N-(1-benzylpyrrolidin-3-yl)-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 723002
• Molecular Formular: C27H41N5O
• Molecular Mass: 451.64734
• Monoisotopic Mass: 451.33111096
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H41N5O/c1-2-3-9-26-28-18-25(29-26)21-31-15-12-22(13-16-31)10-11-27(33)30-24-14-17-32(20-24)19-23-7-5-4-6-8-23/h4-8,18,22,24H,2-3,9-17,19-21H2,1H3,(H,28,29)(H,30,33)
• InChIKey: MEIQRRFMXVPKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5974313
• LogD (pH = 7.4): 1.8282448
• Log P: 3.404716
• Molar Refractivity: 134.7781 cm^3
• Polarizability: 52.621716 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -4.58
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 9