1-[(2-methoxyphenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one

• ChemBase ID: 317571
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)CCC(C(=O)N2Cc3c(CC2)cccc3)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-28-21-9-5-4-8-19(21)15-25-16-20(10-11-22(25)26)23(27)24-13-12-17-6-2-3-7-18(17)14-24/h2-9,20H,10-16H2,1H3
• InChIKey: CFRJZQQYMYILMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(2-methoxybenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4388602
• LogD (pH = 7.4): 2.4388604
• Log P: 2.4388604
• Molar Refractivity: 108.4551 cm^3
• Polarizability: 41.805683 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: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.08
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3