2-[4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholin-3-yl]acetic acid

• ChemBase ID: 410769
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCC(CC2)C)C(CC(=O)O)COCC1
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCOCC2CC(=O)O)c(cc1C)C
• InChI: InChI=1S/C22H34N2O3/c1-16-4-6-23(7-5-16)13-19-11-20(18(3)10-17(19)2)14-24-8-9-27-15-21(24)12-22(25)26/h10-11,16,21H,4-9,12-15H2,1-3H3,(H,25,26)
• InChIKey: CCQNIRKDBHLIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholin-3-yl]acetic acid
• Synonyms: (4-{2,4-dimethyl-5-[(4-methyl-1-piperidinyl)methyl]benzyl}-3-morpholinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4468398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8839101
• LogD (pH = 7.4): 0.62136304
• Log P: 0.76856357
• Molar Refractivity: 109.4451 cm^3
• Polarizability: 42.429348 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: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -6.45
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6