methyl 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]benzoate

• ChemBase ID: 790586
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-25-18(24)14-4-2-3-13(11-14)17(23)22-9-7-21(8-10-22)16-6-5-15(19)12-20-16/h2-6,11-12H,7-10H2,1H3
• InChIKey: JEFLCYDXCSYNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]benzoate
• Synonyms: methyl 3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9615734
• LogD (pH = 7.4): 2.993363
• Log P: 2.9937847
• Molar Refractivity: 96.4651 cm^3
• Polarizability: 35.97234 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.49
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4