1-acetyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 861728
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H24N4O2/c1-13(21)20-7-2-14(3-8-20)15(22)18-10-16(4-5-16)11-19-9-6-17-12-19/h6,9,12,14H,2-5,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: QPIMPUUZUAKLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1505972
• LogD (pH = 7.4): -0.68634695
• Log P: -0.6182562
• Molar Refractivity: 83.1231 cm^3
• Polarizability: 32.065693 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.81
• LOG S: -2.04
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5