1-(4-benzylpiperidin-1-yl)-3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 318059
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C26H34N2O3/c1-20-24(13-18-31-20)26(30)28-16-9-21(10-17-28)7-8-25(29)27-14-11-23(12-15-27)19-22-5-3-2-4-6-22/h2-6,13,18,21,23H,7-12,14-17,19H2,1H3
• InChIKey: VOIFNTHQXFDSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 4-benzyl-1-{3-[1-(2-methyl-3-furoyl)-4-piperidinyl]propanoyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6734927
• LogD (pH = 7.4): 3.6734931
• Log P: 3.6734931
• Molar Refractivity: 123.1531 cm^3
• Polarizability: 46.845245 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -5.1
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6