N-cyclopropyl-N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase ID: 331413
• Molecular Formular: C28H31FN2O2
• Molecular Mass: 446.5563432
• Monoisotopic Mass: 446.23695646
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2c(F)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C28H31FN2O2/c29-25-10-5-4-9-23(25)20-30-16-14-22(15-17-30)26(19-21-7-2-1-3-8-21)31(24-12-13-24)28(32)27-11-6-18-33-27/h1-11,18,22,24,26H,12-17,19-20H2
• InChIKey: SWVBUZIDQVFHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• Synonyms: N-cyclopropyl-N-{1-[1-(2-fluorobenzyl)-4-piperidinyl]-2-phenylethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7253647
• LogD (pH = 7.4): 4.492864
• Log P: 5.2245326
• Molar Refractivity: 128.6678 cm^3
• Polarizability: 49.192055 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.62
• LOG S: -4.33
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 8