1-cyclopentanecarbonyl-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 460282
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)C2CC2)n(ccn1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-23-13-10-21-18(23)17(14-6-7-14)22-19(25)15-8-11-24(12-9-15)20(26)16-4-2-3-5-16/h10,13-17H,2-9,11-12H2,1H3,(H,22,25)
• InChIKey: XLLCNZQZIXGNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.115599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9646187
• LogD (pH = 7.4): 1.4563503
• Log P: 1.4712206
• Molar Refractivity: 99.4397 cm^3
• Polarizability: 38.60981 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: 0.95
• LOG S: -2.62
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5