1-{3-[benzyl(methyl)amino]piperidin-1-yl}-4-phenylbutan-1-one

• ChemBase ID: 485718
• Molecular Formular: C23H30N2O
• Molecular Mass: 350.4971
• Monoisotopic Mass: 350.23581359
• SMILES: N1(C(=O)CCCc2ccccc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-24(18-21-12-6-3-7-13-21)22-15-9-17-25(19-22)23(26)16-8-14-20-10-4-2-5-11-20/h2-7,10-13,22H,8-9,14-19H2,1H3
• InChIKey: WAVZXGONCMYUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-4-phenylbutan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-4-phenylbutan-1-one
• Synonyms: N-benzyl-N-methyl-1-(4-phenylbutanoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.294534
• LogD (pH = 7.4): 2.9866774
• Log P: 4.349223
• Molar Refractivity: 108.0261 cm^3
• Polarizability: 42.236073 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.39
• LOG S: -3.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7