3-(1,2-oxazinan-2-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase ID: 525464
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCN1CCCCO1
• InChI: InChI=1S/C21H33N3O2/c1-17(2)18-7-9-19(10-8-18)22-20-6-5-12-23(16-20)21(25)11-14-24-13-3-4-15-26-24/h7-10,17,20,22H,3-6,11-16H2,1-2H3
• InChIKey: CINAKCHBEMOXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: N-(4-isopropylphenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4885519
• LogD (pH = 7.4): 2.548688
• Log P: 2.5495102
• Molar Refractivity: 106.5657 cm^3
• Polarizability: 40.983578 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.25
• LOG S: -3.8
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5