N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide

• ChemBase ID: 825821
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)c(cc(o1)C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1oc(cc1C)C)CCN(C)C
• InChI: InChI=1S/C25H37N3O3/c1-19-15-20(2)31-24(19)25(29)28(14-13-26(3)4)17-21-9-8-12-27(16-21)18-22-10-6-7-11-23(22)30-5/h6-7,10-11,15,21H,8-9,12-14,16-18H2,1-5H3
• InChIKey: VITGPKSTPFKFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3,5-dimethylfuran-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3,5-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.456371
• LogD (pH = 7.4): 1.0673939
• Log P: 3.1588776
• Molar Refractivity: 126.7768 cm^3
• Polarizability: 48.25144 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.56
• LOG S: -2.4
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 7