N-cyclopentyl-4-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 324045
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(N(Cc3occc3)CC#C)CC2)cc1
• Canonical SMILES: C#CCN(C1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1)Cc1ccco1
• InChI: InChI=1S/C25H31N3O2/c1-2-15-28(19-24-8-5-18-30-24)23-13-16-27(17-14-23)22-11-9-20(10-12-22)25(29)26-21-6-3-4-7-21/h1,5,8-12,18,21,23H,3-4,6-7,13-17,19H2,(H,26,29)
• InChIKey: ITLNCMUWDKNYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-cyclopentyl-4-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)amino]piperidin-1-yl}benzamide
• Synonyms: N-cyclopentyl-4-{4-[(2-furylmethyl)(2-propyn-1-yl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.067321
• LogD (pH = 7.4): 2.833443
• Log P: 3.5499167
• Molar Refractivity: 120.9097 cm^3
• Polarizability: 45.50797 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -5.26
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8