ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 717908
• Molecular Formular: C22H30ClN3O3
• Molecular Mass: 419.9449
• Monoisotopic Mass: 419.19756952
• SMILES: N1(C(=O)OCC)CCN(C2CN(CC3=Cc4c(OC3)ccc(c4)Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C22H30ClN3O3/c1-2-28-22(27)26-10-8-25(9-11-26)20-4-3-7-24(15-20)14-17-12-18-13-19(23)5-6-21(18)29-16-17/h5-6,12-13,20H,2-4,7-11,14-16H2,1H3
• InChIKey: WITDILJSJTVVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(6-chloro-2H-chromen-3-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09665766
• LogD (pH = 7.4): 1.8735843
• Log P: 2.9864209
• Molar Refractivity: 115.9065 cm^3
• Polarizability: 44.935482 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -3.84
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 3