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

• ChemBase ID: 594932
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O2/c24-18(20-14-19(6-7-19)15-23-10-3-8-21-23)16-4-1-9-22(12-16)13-17-5-2-11-25-17/h2-3,5,8,10-11,16H,1,4,6-7,9,12-15H2,(H,20,24)
• InChIKey: QRKDBNUDENCZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2481985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5270356
• LogD (pH = 7.4): 0.20695393
• Log P: 1.4181306
• Molar Refractivity: 106.7533 cm^3
• Polarizability: 36.974476 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: 2.21
• LOG S: -3.58
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7