N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase ID: 695497
• Molecular Formular: C28H40N4O2
• Molecular Mass: 464.6428
• Monoisotopic Mass: 464.31512654
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-28(2,32-18-20-34-21-19-32)22-29-24-14-16-31(17-15-24)26-11-9-25(10-12-26)30-27(33)13-8-23-6-4-3-5-7-23/h3-7,9-12,24,29H,8,13-22H2,1-2H3,(H,30,33)
• InChIKey: WNZPFEPBSVXTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• Synonyms: N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38260195
• LogD (pH = 7.4): 0.9891495
• Log P: 3.7389624
• Molar Refractivity: 140.9795 cm^3
• Polarizability: 54.02819 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -4.75
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 9