3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase ID: 512321
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN(C1CCCCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-22(18-9-4-3-5-10-18)16-21(25)12-7-13-23(20(21)24)15-17-8-6-11-19(14-17)26-2/h6,8,11,14,18,25H,3-5,7,9-10,12-13,15-16H2,1-2H3
• InChIKey: XHJJQGSUBABWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 3-{[cyclohexyl(methyl)amino]methyl}-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.471157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.786275
• LogD (pH = 7.4): 0.08115531
• Log P: 2.6782444
• Molar Refractivity: 103.3216 cm^3
• Polarizability: 40.520317 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -2.4
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5