3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 322521
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1cc2c(non2)cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H26N4O3/c1-16-5-3-6-17(11-16)14-26-10-4-9-22(28,21(26)27)15-25(2)13-18-7-8-19-20(12-18)24-29-23-19/h3,5-8,11-12,28H,4,9-10,13-15H2,1-2H3
• InChIKey: YURKHZZIMZJYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-3-hydroxy-1-(3-methylbenzyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3025905
• LogD (pH = 7.4): 1.4362472
• Log P: 2.6245623
• Molar Refractivity: 111.5748 cm^3
• Polarizability: 43.52191 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.4
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6