N-[(3-methoxyphenyl)methyl]-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide

• ChemBase ID: 674367
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(N1CCOCC1)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-20-6-2-4-19(14-20)15-23-21(26)8-7-18-5-3-9-24(16-18)17-22(27)25-10-12-29-13-11-25/h2,4,6,14,18H,3,5,7-13,15-17H2,1H3,(H,23,26)
• InChIKey: LHZISDCVTZIQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3815624
• LogD (pH = 7.4): 0.33991972
• Log P: 0.85783166
• Molar Refractivity: 112.0385 cm^3
• Polarizability: 43.654827 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.41
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8