(2E)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide

• ChemBase ID: 699538
• Molecular Formular: C25H36N2O2
• Molecular Mass: 396.56554
• Monoisotopic Mass: 396.2776784
• SMILES: N(C(=O)/C=C/c1ccccc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C25H36N2O2/c28-25(13-12-21-7-2-1-3-8-21)27(20-24-11-6-18-29-24)19-22-14-16-26(17-15-22)23-9-4-5-10-23/h1-3,7-8,12-13,22-24H,4-6,9-11,14-20H2/b13-12+
• InChIKey: NGKOGXMIWYFZOB-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
• Synonyms: (2E)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-phenyl-N-(tetrahydro-2-furanylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58262944
• LogD (pH = 7.4): 1.5366147
• Log P: 4.037194
• Molar Refractivity: 119.6125 cm^3
• Polarizability: 46.406395 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -4.55
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7