4-{4-[methyl(2-phenylethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 698827
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c1-29(15-11-23-5-3-2-4-6-23)25-12-16-31(17-13-25)26-9-7-24(8-10-26)27(32)28-14-18-30-19-21-33-22-20-30/h2-10,25H,11-22H2,1H3,(H,28,32)
• InChIKey: ARGZKOKLUAAROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1341105
• LogD (pH = 7.4): 0.594009
• Log P: 2.9956906
• Molar Refractivity: 136.374 cm^3
• Polarizability: 51.896164 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -4.07
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9