N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide

• ChemBase ID: 318547
• Molecular Formular: C28H36N2O2
• Molecular Mass: 432.59764
• Monoisotopic Mass: 432.2776784
• SMILES: N(C(=O)c1occc1)(C(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1)C1CC1)c1ccco1
• InChI: InChI=1S/C28H36N2O2/c31-28(27-12-7-19-32-27)30(25-13-14-25)26(20-22-8-3-1-4-9-22)24-15-17-29(18-16-24)21-23-10-5-2-6-11-23/h1-5,7-9,12,19,23-26H,6,10-11,13-18,20-21H2
• InChIKey: TZRMJKPHAXTSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylfuran-2-carboxamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6420373
• LogD (pH = 7.4): 2.4774797
• Log P: 5.1097193
• Molar Refractivity: 130.7004 cm^3
• Polarizability: 50.04517 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: 4.68
• LOG S: -4.45
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 8