N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide

• ChemBase ID: 525622
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(26-11-10-23-21(17-26)19-4-2-1-3-5-19)24-20-8-6-18(7-9-20)16-25-12-14-28-15-13-25/h1-9,21,23H,10-17H2,(H,24,27)
• InChIKey: SWMKKMVMMXBDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide
• Synonyms: N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9755772
• Log P: 2.295971
• Molar Refractivity: 112.0465 cm^3
• Polarizability: 42.953564 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.387599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76211643

供应商提供(Chembridge)

• Log P: 0.98
• LOG S: -2.81
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2