(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol

• ChemBase ID: 702355
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(CC1)(F)F)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-22-15-3-2-12(16(26)23-8-5-18(19,20)6-9-23)10-14(15)21-17(22)24-7-4-13(25)11-24/h2-3,10,13,25H,4-9,11H2,1H3/t13-/m0/s1
• InChIKey: UPSWVKCHSANUHZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-1-methyl-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• Synonyms: (3S)-1-{5-[(4,4-difluoro-1-piperidinyl)carbonyl]-1-methyl-1H-benzimidazol-2-yl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7451957
• LogD (pH = 7.4): 1.8988926
• Log P: 1.9012902
• Molar Refractivity: 93.1004 cm^3
• Polarizability: 35.582203 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.27
• LOG S: -2.94
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2