3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(3-phenylpropyl)benzamide

• ChemBase ID: 700625
• Molecular Formular: C22H27ClN2O4S
• Molecular Mass: 450.97878
• Monoisotopic Mass: 450.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCc3ccccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCCc1ccccc1
• InChI: InChI=1S/C22H27ClN2O4S/c1-30(27,28)25-14-11-19(12-15-25)29-21-10-9-18(16-20(21)23)22(26)24-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,16,19H,5,8,11-15H2,1H3,(H,24,26)
• InChIKey: XIGBUQSNCYFFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(3-phenylpropyl)benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(3-phenylpropyl)benzamide
• Synonyms: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(3-phenylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7003777
• LogD (pH = 7.4): 2.700378
• Log P: 2.700378
• Molar Refractivity: 118.593 cm^3
• Polarizability: 46.505535 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -6.66
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7