2,4-dichloro-3-{[3-(morpholine-4-carbonyl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 692940
• Molecular Formular: C16H21Cl2N3O3
• Molecular Mass: 374.26224
• Monoisotopic Mass: 373.09599691
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(C(=O)N2CCOCC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(Cl)ccc(c1Cl)O)N1CCOCC1
• InChI: InChI=1S/C16H21Cl2N3O3/c17-12-1-2-14(22)15(18)11(12)9-20-4-3-19-13(10-20)16(23)21-5-7-24-8-6-21/h1-2,13,19,22H,3-10H2
• InChIKey: UJEVWIXGZCNGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[3-(morpholine-4-carbonyl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[3-(morpholine-4-carbonyl)piperazin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-{[3-(4-morpholinylcarbonyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2301784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7807422
• LogD (pH = 7.4): 0.6287317
• Log P: 0.5619358
• Molar Refractivity: 93.4666 cm^3
• Polarizability: 36.686283 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -2.94
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3