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

• ChemBase ID: 700250
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: n1c(c[nH]c1C)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C24H35N5O/c1-19-25-15-23(26-19)18-28-12-9-20(10-13-28)7-8-24(30)27-22-11-14-29(17-22)16-21-5-3-2-4-6-21/h2-6,15,20,22H,7-14,16-18H2,1H3,(H,25,26)(H,27,30)
• InChIKey: RZLBTTOWHCSQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2489517
• LogD (pH = 7.4): 0.15600407
• Log P: 1.815043
• Molar Refractivity: 120.9492 cm^3
• Polarizability: 47.08974 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.4
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8