N-ethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)oxane-4-carboxamide

• ChemBase ID: 377644
• Molecular Formular: C30H44N2O3
• Molecular Mass: 480.68196
• Monoisotopic Mass: 480.33519328
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(CCC(c2oc(cc2)C)C)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)C(C1CCN(CC1)CCC(c1ccc(o1)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H44N2O3/c1-4-32(30(33)27-15-20-34-21-16-27)28(22-25-8-6-5-7-9-25)26-13-18-31(19-14-26)17-12-23(2)29-11-10-24(3)35-29/h5-11,23,26-28H,4,12-22H2,1-3H3
• InChIKey: GVCQVUFNIMYTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)oxane-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)oxane-4-carboxamide
• Synonyms: N-ethyl-N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-2-phenylethyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.434772
• LogD (pH = 7.4): 2.9799793
• Log P: 4.681762
• Molar Refractivity: 143.2003 cm^3
• Polarizability: 55.441544 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.29
• LOG S: -4.7
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 9