N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 476696
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H33N3O3/c1-18-5-4-6-20(17-18)23-21(26)8-7-19-9-13-24(14-10-19)22(27)11-15-25-12-2-3-16-28-25/h4-6,17,19H,2-3,7-16H2,1H3,(H,23,26)
• InChIKey: ZBKVMNXZMTVZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2178185
• LogD (pH = 7.4): 2.2184336
• Log P: 2.2184415
• Molar Refractivity: 111.7574 cm^3
• Polarizability: 42.883877 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.218746
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -3.86
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1