N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-amine

• ChemBase ID: 492964
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H28N2O5/c1-29-20-9-6-17(7-10-20)21-12-13-23(32-21)25(28)27-14-4-5-19(16-27)26-18-8-11-22(30-2)24(15-18)31-3/h6-13,15,19,26H,4-5,14,16H2,1-3H3
• InChIKey: PXCYKJAWTFOHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)-2-furoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9823232
• LogD (pH = 7.4): 3.1628928
• Log P: 3.165761
• Molar Refractivity: 123.218 cm^3
• Polarizability: 47.748306 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -5.65
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 4