N-cyclopropyl-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 616757
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(C1CN(C2CCN(CC2)C/C=C/c2occc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C/C=C/c1ccco1)NC1CC1
• InChI: InChI=1S/C21H31N3O2/c25-21(22-18-7-8-18)17-4-1-12-24(16-17)19-9-13-23(14-10-19)11-2-5-20-6-3-15-26-20/h2-3,5-6,15,17-19H,1,4,7-14,16H2,(H,22,25)/b5-2+
• InChIKey: QJBDIZMIZXLDLC-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(2E)-3-(2-furyl)-2-propen-1-yl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.910447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5210493
• LogD (pH = 7.4): -0.92130977
• Log P: 1.7229271
• Molar Refractivity: 104.9193 cm^3
• Polarizability: 40.40921 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.78
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6