1-benzyl-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)piperidin-4-amine

• ChemBase ID: 497599
• Molecular Formular: C25H37N3O
• Molecular Mass: 395.58078
• Monoisotopic Mass: 395.29366282
• SMILES: c1(oc(cc1)C)CN1CCC(CN(C2CCN(CC2)Cc2ccccc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H37N3O/c1-21-8-9-25(29-21)20-28-14-10-23(11-15-28)18-26(2)24-12-16-27(17-13-24)19-22-6-4-3-5-7-22/h3-9,23-24H,10-20H2,1-2H3
• InChIKey: LWPPXRWSIWDYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)piperidin-4-amine
• Synonyms: 1-benzyl-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.835925
• LogD (pH = 7.4): -1.330556
• Log P: 3.4131367
• Molar Refractivity: 122.4741 cm^3
• Polarizability: 47.494755 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -2.32
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 7