3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase ID: 576649
• Molecular Formular: C23H33ClN4O2
• Molecular Mass: 432.98672
• Monoisotopic Mass: 432.229204
• SMILES: n1cn(cc1)CCCNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C23H33ClN4O2/c1-23(2,3)16-27-12-7-19(8-13-27)30-21-6-5-18(15-20(21)24)22(29)26-9-4-11-28-14-10-25-17-28/h5-6,10,14-15,17,19H,4,7-9,11-13,16H2,1-3H3,(H,26,29)
• InChIKey: MMWFHMASBZKGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[3-(imidazol-1-yl)propyl]benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69778603
• LogD (pH = 7.4): 1.2761002
• Log P: 3.1099324
• Molar Refractivity: 121.7004 cm^3
• Polarizability: 46.872555 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -5.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9