N,2-dimethyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase ID: 664318
• Molecular Formular: C27H33N3O3S
• Molecular Mass: 479.63422
• Monoisotopic Mass: 479.22426293
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CCc3c(ncs3)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C27H33N3O3S/c1-19-25(34-18-28-19)9-10-26(31)30-14-11-22(12-15-30)24(17-21-7-5-4-6-8-21)29(3)27(32)23-13-16-33-20(23)2/h4-8,13,16,18,22,24H,9-12,14-15,17H2,1-3H3
• InChIKey: MCANLAWYWMTPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.599425
• LogD (pH = 7.4): 3.5997543
• Log P: 3.5997586
• Molar Refractivity: 135.2319 cm^3
• Polarizability: 51.26245 Å^3
• Polar Surface Area: 66.65 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: 2.32
• LOG S: -4.72
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8