[(1-cyclohexylpiperidin-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 630610
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: N1(CC(CN(Cc2oc(cc2)COC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H37N3O2/c1-29-20-25-12-11-24(30-25)19-27(16-21-7-5-13-26-15-21)17-22-8-6-14-28(18-22)23-9-3-2-4-10-23/h5,7,11-13,15,22-23H,2-4,6,8-10,14,16-20H2,1H3
• InChIKey: PZIKTDPCBQCKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl]({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-{[5-(methoxymethyl)-2-furyl]methyl}-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0297153
• LogD (pH = 7.4): 0.5499888
• Log P: 3.605702
• Molar Refractivity: 122.0764 cm^3
• Polarizability: 47.638702 Å^3
• Polar Surface Area: 41.74 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: 3.65
• LOG S: -2.84
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 8