3-hydroxy-1-[(3-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase ID: 475923
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCOCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-15-4-2-5-16(12-15)13-20-7-3-6-18(22,17(20)21)14-19-8-10-23-11-9-19/h2,4-5,12,22H,3,6-11,13-14H2,1H3
• InChIKey: RUQLEDKSPISEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methylbenzyl)-3-(4-morpholinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4368962
• LogD (pH = 7.4): 1.0911411
• Log P: 1.331566
• Molar Refractivity: 89.9599 cm^3
• Polarizability: 34.937527 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -1.76
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4