1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 420885
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)C(N1CCOCC1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C(N1CCOCC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-18(22-13-15-26-16-14-22)20(25)23-11-9-21(17-24,10-12-23)8-7-19-5-3-2-4-6-19/h2-6,18,24H,7-17H2,1H3
• InChIKey: UYPITIPVNFWPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• Synonyms: [1-[2-(4-morpholinyl)propanoyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1885219
• LogD (pH = 7.4): 1.8198613
• Log P: 1.8384286
• Molar Refractivity: 103.4941 cm^3
• Polarizability: 40.46384 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.34
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6