N-(1-benzylpyrrolidin-3-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 710964
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: n1c(c[nH]c1)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C23H33N5O/c29-23(26-21-10-13-28(16-21)15-20-4-2-1-3-5-20)7-6-19-8-11-27(12-9-19)17-22-14-24-18-25-22/h1-5,14,18-19,21H,6-13,15-17H2,(H,24,25)(H,26,29)
• InChIKey: PMZQXVBVCLBLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3004715
• LogD (pH = 7.4): 0.08486188
• Log P: 1.6919782
• Molar Refractivity: 116.5085 cm^3
• Polarizability: 45.32456 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: 0.75
• LOG S: -2.72
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8