N-cyclopropyl-N-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase ID: 511753
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2cocc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cocc1)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C27H31N3O2/c31-27(25-8-4-5-14-28-25)30(24-9-10-24)26(18-21-6-2-1-3-7-21)23-11-15-29(16-12-23)19-22-13-17-32-20-22/h1-8,13-14,17,20,23-24,26H,9-12,15-16,18-19H2
• InChIKey: KQWANHNTTNPAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-N-{1-[1-(3-furylmethyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6317089
• LogD (pH = 7.4): 3.404509
• Log P: 4.3300076
• Molar Refractivity: 126.045 cm^3
• Polarizability: 48.649216 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -3.15