N-[3-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase ID: 627387
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(CC1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCN1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c32-27(11-4-8-23-6-2-1-3-7-23)29-25-9-5-10-26(22-25)31-15-12-24(13-16-31)28-14-17-30-18-20-33-21-19-30/h1-3,5-7,9-10,22,24,28H,4,8,11-21H2,(H,29,32)
• InChIKey: KLIZUXBKWKHLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22973655
• LogD (pH = 7.4): 0.9784713
• Log P: 3.4863794
• Molar Refractivity: 136.5235 cm^3
• Polarizability: 52.1848 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -4.44
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10