3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2H-chromen-2-one

• ChemBase ID: 485529
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-24(15-17-8-3-2-4-9-17)19-11-7-13-25(16-19)22(26)20-14-18-10-5-6-12-21(18)28-23(20)27/h2-6,8-10,12,14,19H,7,11,13,15-16H2,1H3
• InChIKey: YEGZIVICYBXBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}chromen-2-one
• Synonyms: 3-({3-[benzyl(methyl)amino]-1-piperidinyl}carbonyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16532224
• LogD (pH = 7.4): 1.8576175
• Log P: 3.2196944
• Molar Refractivity: 109.0814 cm^3
• Polarizability: 42.029804 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -2.85
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4