{[4-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase ID: 437841
• Molecular Formular: C35H35N3O4
• Molecular Mass: 561.6701
• Monoisotopic Mass: 561.26275662
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C35H35N3O4/c1-37(24-26-7-14-32-28(22-26)4-3-19-36-32)23-25-5-10-30(11-6-25)41-31-17-20-38(21-18-31)35(39)34-16-15-33(42-34)27-8-12-29(40-2)13-9-27/h3-16,19,22,31H,17-18,20-21,23-24H2,1-2H3
• InChIKey: WWNLTEKZRJMBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: {[4-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• Synonyms: 1-[4-({1-[5-(4-methoxyphenyl)-2-furoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2250469
• LogD (pH = 7.4): 3.9600756
• Log P: 5.216776
• Molar Refractivity: 163.8584 cm^3
• Polarizability: 65.561226 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.89
• LOG S: -6.75
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 8