4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholine-2-carboxamide

• ChemBase ID: 323668
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C1(C(=O)N)CN(Cc2cc(c(cc2C)C)CN2CCC(CC2)C)CCO1
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCOC(C2)C(=O)N)c(cc1C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-4-6-23(7-5-15)12-18-11-19(17(3)10-16(18)2)13-24-8-9-26-20(14-24)21(22)25/h10-11,15,20H,4-9,12-14H2,1-3H3,(H2,22,25)
• InChIKey: CRGHPZKYTDOCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholine-2-carboxamide
• IUPAC Traditional name: 4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholine-2-carboxamide
• Synonyms: 4-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.750041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.963633
• LogD (pH = 7.4): 0.5450061
• Log P: 2.684764
• Molar Refractivity: 106.643 cm^3
• Polarizability: 41.28926 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.48
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5