1-(3,5-dichloro-4-methylbenzoyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 322393
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H19Cl2N3O2/c1-12-14(18)8-13(9-15(12)19)16(23)22-5-2-17(24,3-6-22)10-21-7-4-20-11-21/h4,7-9,11,24H,2-3,5-6,10H2,1H3
• InChIKey: NDHCVRKNQCVLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-methylbenzoyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3,5-dichloro-4-methylbenzoyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(3,5-dichloro-4-methylbenzoyl)-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6112357
• LogD (pH = 7.4): 2.0757267
• Log P: 2.1415043
• Molar Refractivity: 95.135 cm^3
• Polarizability: 36.01189 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.52
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3