N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 837506
• Molecular Formular: C29H31FN2O4
• Molecular Mass: 490.5658432
• Monoisotopic Mass: 490.2267857
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C29H31FN2O4/c1-31(29(34)27-7-4-18-36-27)26(20-22-5-3-6-25(19-22)35-2)23-14-16-32(17-15-23)28(33)13-10-21-8-11-24(30)12-9-21/h3-13,18-19,23,26H,14-17,20H2,1-2H3/b13-10+
• InChIKey: DKRARUWIALYFKB-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• Synonyms: N-[1-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4631495
• LogD (pH = 7.4): 4.46315
• Log P: 4.46315
• Molar Refractivity: 137.9946 cm^3
• Polarizability: 51.96798 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -6.4
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 7