3-(1,2-oxazinan-2-yl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one

• ChemBase ID: 680761
• Molecular Formular: C24H37N5O3
• Molecular Mass: 443.58228
• Monoisotopic Mass: 443.28964007
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C24H37N5O3/c30-23(27-17-15-26(16-18-27)22-7-1-2-11-25-22)9-8-21-6-5-12-28(20-21)24(31)10-14-29-13-3-4-19-32-29/h1-2,7,11,21H,3-6,8-10,12-20H2
• InChIKey: IKTPBNOYNCEKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• Synonyms: 2-[3-oxo-3-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)propyl]-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23644492
• LogD (pH = 7.4): 1.0621624
• Log P: 1.1041064
• Molar Refractivity: 124.6827 cm^3
• Polarizability: 48.021748 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -2.55
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7