4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine-1-carbaldehyde

• ChemBase ID: 834136
• Molecular Formular: C18H24ClN3O5S
• Molecular Mass: 429.91826
• Monoisotopic Mass: 429.11251956
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCN(C=O)CC3)cc2)Cl)CC1)C
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H24ClN3O5S/c1-28(25,26)22-6-4-15(5-7-22)27-17-3-2-14(12-16(17)19)18(24)21-10-8-20(13-23)9-11-21/h2-3,12-13,15H,4-11H2,1H3
• InChIKey: XYTUOLAMNZIAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine-1-carbaldehyde
• Synonyms: 4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50833404
• LogD (pH = 7.4): -0.50833386
• Log P: -0.50833386
• Molar Refractivity: 105.3519 cm^3
• Polarizability: 41.208786 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.13
• LOG S: -1.58
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 3