5-chloro-2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 691634
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H24ClN3O2/c21-16-6-7-17(18(25)11-16)20(26)24-9-2-5-15(13-24)19-22-8-10-23(19)12-14-3-1-4-14/h6-8,10-11,14-15,25H,1-5,9,12-13H2
• InChIKey: LNYORDDYZFWETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 5-chloro-2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenol
• Synonyms: 5-chloro-2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.463682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4291234
• LogD (pH = 7.4): 3.7909014
• Log P: 3.8975987
• Molar Refractivity: 102.1929 cm^3
• Polarizability: 38.94337 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.06
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4