N-{[(3S,4S)-3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 603855
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: c1(c(oc(c1)C)C)C(=O)NC[C@H]1[C@@H](CN(Cc2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1sccc1C
• InChI: InChI=1S/C19H26N2O3S/c1-12-5-7-25-18(12)11-21-6-4-15(17(22)10-21)9-20-19(23)16-8-13(2)24-14(16)3/h5,7-8,15,17,22H,4,6,9-11H2,1-3H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: HAPKEETYXWKMMT-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-({(3S*,4S*)-3-hydroxy-1-[(3-methyl-2-thienyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2667265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95254576
• LogD (pH = 7.4): 0.68697196
• Log P: 2.1917663
• Molar Refractivity: 100.9214 cm^3
• Polarizability: 37.89829 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.97
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5