1-(furan-2-ylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 830720
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N4O2/c24-18(21-13-19(5-6-19)14-23-9-7-20-15-23)16-3-1-8-22(11-16)12-17-4-2-10-25-17/h2,4,7,9-10,15-16H,1,3,5-6,8,11-14H2,(H,21,24)
• InChIKey: GSMNBFFUCXUXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3818955
• LogD (pH = 7.4): -0.1837891
• Log P: 1.0954766
• Molar Refractivity: 95.7014 cm^3
• Polarizability: 36.980286 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.28
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7