3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 738421
• Molecular Formular: C19H25ClN4O4S
• Molecular Mass: 440.9442
• Monoisotopic Mass: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCn3cncc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCCn1cncc1
• InChI: InChI=1S/C19H25ClN4O4S/c1-29(26,27)24-10-5-16(6-11-24)28-18-4-3-15(13-17(18)20)19(25)22-7-2-9-23-12-8-21-14-23/h3-4,8,12-14,16H,2,5-7,9-11H2,1H3,(H,22,25)
• InChIKey: SGEQGEBJLKXTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32327488
• LogD (pH = 7.4): 0.14089616
• Log P: 0.20956151
• Molar Refractivity: 111.4303 cm^3
• Polarizability: 43.395794 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.2
• LOG S: -5.38
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7