1-(4-benzylpiperidin-1-yl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propan-1-one

• ChemBase ID: 615036
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: N1(C(=O)CCC2CCN(Cc3oc(cc3)COC)CC2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H38N2O3/c1-31-21-26-9-8-25(32-26)20-28-15-11-22(12-16-28)7-10-27(30)29-17-13-24(14-18-29)19-23-5-3-2-4-6-23/h2-6,8-9,22,24H,7,10-21H2,1H3
• InChIKey: BQZBPBVZUOPZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propan-1-one
• Synonyms: 4-benzyl-1-[3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9494984
• LogD (pH = 7.4): 2.6989899
• Log P: 3.8331153
• Molar Refractivity: 128.9964 cm^3
• Polarizability: 49.981644 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -4.52
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 8